High-pressure electrides,characterized by the presence of interstitial quasi-atoms(ISQs),possess unique electronic structures and physical properties,such as diverse dimensions of electride states exhibiting different...High-pressure electrides,characterized by the presence of interstitial quasi-atoms(ISQs),possess unique electronic structures and physical properties,such as diverse dimensions of electride states exhibiting different superconductivity,which has attracted significant attention.Here,we report a new electron-deficient type of electride Li_(4)Al and identify its phase transition progress with pressurization,where the internal driving force behind phase transitions,bonding characteristics,and superconducting behaviors have been revealed based on first-principles density functional theory.Through analysis of the bonding properties of electride Li_(4)Al,we demonstrate that the ISQs exhibiting increasingly covalent characteristics between Al ions play a critical role in driving the phase transition.Our electron–phonon coupling calculations indicate that all phases exhibit superconducting behaviors.Importantly,we prove that the ISQs behave as free electrons and demonstrate that the factor governing T_(c) is primarily derived from Li-p-hybridized electronic states with ISQ compositions.These electronic states are scattered by low-frequency phonons arising from mixed vibrations of Li and Al affected by ISQs to enhance electron–phonon coupling.Our study largely expands the research scope of electrides,provides new insight for understanding phase transitions,and elucidates the effects of ISQs on superconducting behavior.展开更多
Achieving room-temperature superconductivity has been an enduring scientific quest,while hydrogen-rich compounds have emerged as highly promising candidates.Here,we systematically investigated the thermodynamic stabil...Achieving room-temperature superconductivity has been an enduring scientific quest,while hydrogen-rich compounds have emerged as highly promising candidates.Here,we systematically investigated the thermodynamic stability,crystal structure,electronic properties,and superconductivity within the ternary Y-Hf-H system under high pressure.Several distinct hydrides have been revealed,in which the hydrogen atoms are present in various hydrogenic motifs.A15-type hydride P_(m)3-YHfH_(6)with isolated H−is predicted to be dynamically stabilized down to 10GPa.The H atoms form pentagonal graphene-like layered-H10 anions in the Hf plane of P6-YHfH_(19),with aT_(c)of 95K at 100GPa.There are H cages in C_(mmm)-Y_(3)HfH_(24),and attributed to the robust electron–phonon coupling and high electronic density of states of hydrogen at the Fermi level,it demonstrates near-room temperature superconductivity with a T_(c)of 275K at 250GPa.Our work makes contributions to the understanding of the fundamental properties of ternary hydrides under high pressure and provides essential references for further research in this field.展开更多
Perovskite oxynitrides AB(N,O)_(3), a crucial class in materials science, have attracted much attention. By precisely controlling A-and B-site ions and tuning the N/O ratio, new materials with exotic charge states and...Perovskite oxynitrides AB(N,O)_(3), a crucial class in materials science, have attracted much attention. By precisely controlling A-and B-site ions and tuning the N/O ratio, new materials with exotic charge states and intriguing electronic behaviors can be designed and synthesized. In this work, a novel oxynitride perovskite, CeNbO_(2)N, was prepared under high-temperature and high-pressure conditions. The compound crystallizes in an orthorhombic perovskite structure in Pnma symmetry with disordered N/O distribution. The x-ray absorption spectroscopy confirms the presence of a Nb^(4+) state with 4d^(1) electronic configuration in CeNbO_(2)N. As a result, the resistivity of CeNbO_(2)N is sharply reduced compared to its counterpart CeTa^(5+)ON_(2) and other Nb^(5+) compounds. No long-range spin order is found to occur with the temperature down to 2 K in CeNbO_(2)N, while a remarkable negative magnetoresistance effect shows up at lower temperatures, probably due to the magnetic scattering arising from short-range spin correlations.展开更多
A distinct optical emission from the Rh203 （Ⅱ） structural sapphire is observed under shock compression of 125, 132, and 143 GPa. The emission intensity continuously increases with the thickness of shocked sapphire....A distinct optical emission from the Rh203 （Ⅱ） structural sapphire is observed under shock compression of 125, 132, and 143 GPa. The emission intensity continuously increases with the thickness of shocked sapphire. The colour temperature is determined to be about 4000 K, which is obviously smaller than the reported value of the alpha phase alumina at the pressures below 80 GPa. The present results suggest that the structural transformation will cause an obvious change of optical property in sapphire.展开更多
Solid H_(2)S as the precursor for H_(3)S with incredible superconducting properties under high pressure,has recently attracted extensive attention.Here in this work,we propose two new phases of H_(2)S with P42/n and I...Solid H_(2)S as the precursor for H_(3)S with incredible superconducting properties under high pressure,has recently attracted extensive attention.Here in this work,we propose two new phases of H_(2)S with P42/n and I41/a lattice symmetries in a pressure range of 0 GPa–30 GPa through first-principles structural searches,which complement the phase transition sequence.Further an ab initio molecular dynamics simulation confirms that the molecular phase P2/c of H_(2)S is gradually dissociated with the pressure increasing and reconstructs into a new P2_(1)/m structure at 160 GPa,exhibiting the superconductivity with Tc of 82.5 K.Our results may provide a guidance for the theoretical study of low-temperature superconducting phase of H_(2)S.展开更多
Unlike traditional silicate glasses,germanate glasses often feature non-monotonic variations in mate-rial properties(e.g.,elastic moduli and glass transition temperature)with varying chemical composition,temperature,a...Unlike traditional silicate glasses,germanate glasses often feature non-monotonic variations in mate-rial properties(e.g.,elastic moduli and glass transition temperature)with varying chemical composition,temperature,and pressure.However,the underlying atomic-scale structural origins remain poorly under-stood.This is because,in most oxide glasses,the structural changes are quantified through solid-state NMR spectroscopy,but unfortunately the only NMR active germanium isotope(73 Ge)has very unfavor-able NMR properties.Here,we circumvent this problem by using high-energy X-ray and neutron total scattering coupled with ab initio molecular dynamics simulations as input for Reverse Monte Carlo mod-eling.In detail,we study the structure and properties of two sodium germanate glasses(10Na2 O-90GeO2 and 20Na2 O-80GeO2)subjected to permanent densification through hot compression up to 2 GPa at the glass transition temperature.While density as well as Young’s and bulk modulus increase with pressure as expected,shear modulus first increases and then decreases slightly at higher pressures.The refined atomistic structure models suggest that the glasses feature a distribution of 4,5,and 6 coordinated Ge with a majority of 4 and 5 coordinated species.Only minor changes in the Ge-O coordination occur upon hot compression,but a notable transformation of edge-to corner-sharing Ge-polyhedra is found.This anomalous polyhedral packing causes a lower number of angular constraints upon higher pressure treatment,explaining the non-monotonic trend of shear modulus with pressure.We also find that the rings become smaller and less circular upon compression,contributing to the volumetric compaction.These findings may aid the future design of germanate glasses with tailored properties and the general understanding of structure-property relations in oxide glasses.展开更多
Inorganic CsPbI_(3)perovskite with superior thermal stability and photoelectric properties has developed into a promising candidate for photovoltaic applications.Nevertheless,the power conversion efficiency(PCE)of CsP...Inorganic CsPbI_(3)perovskite with superior thermal stability and photoelectric properties has developed into a promising candidate for photovoltaic applications.Nevertheless,the power conversion efficiency(PCE)of CsPbI_(3)perovskite solar cells(PSCs)still lags far behind that of both organic-inorganic hybrid counterparts and the theoretical PCE limit,primarily restricted by severe fill factor(FF)and opencircuit voltage(VOC)deficits.Herein,an in-situ self-crosslinking strategy is proposed to construct high-performance inverted inorganic PSCs by incorporating acrylate monomers as additives into CsPbI_(3)perovskite precursors.During the thermal annealing process of perovskite films,acrylate monomers can form network structures by breaking the C=C groups through an in-situ polymerization reaction,mainly anchored at the grain boundaries(GBs)and on the surfaces of perovskite.Meanwhile,the C=O groups of acrylate polymers can favorably coordinate with uncoordinated Pb^(2+),thereby decreasing defect density and stabilizing the perovskite phase.Particularly,with multiple crosslinking and passivation sites,the incorporation of dipentaerythritol pentaacrylate(DPHA)can effectively improve the perovskite film quality,suppress nonradiative recombination,and block moisture erosion.Consequently,the DPHAbased PSC achieves a champion PCE of 20.05%with a record-high FF of 85.05%,both of which rank among the top in the performance of inverted CsPbI_(3)PSCs.Moreover,the unencapsulated DPHA-based device exhibits negligible hysteresis,remarkably improved long-term storage,and operational stability.This work offers a facile and useful strategy to simultaneously promote the efficiency and device stability of inverted inorganic PSCs.展开更多
The discovery of high-temperature superconductivity in bilayer nickelate La_(3)Ni_(2)O_(7)under high-pressure conditions has spurred extensive efforts to stabilize superconductivity at ambient pressure.Recently,the re...The discovery of high-temperature superconductivity in bilayer nickelate La_(3)Ni_(2)O_(7)under high-pressure conditions has spurred extensive efforts to stabilize superconductivity at ambient pressure.Recently,the realization of superconductivity in compressively strained La_(3)Ni_(2)O_(7)thin films grown on the SrLaAlO_(4)substrates,with a T_(c)exceeding 40 K,represents a significant step toward this goal.Here,we investigate the influence of film thickness and carrier doping on the electronic structure of La_(3)Ni_(2)O_(7)thin films,ranging from 0.5 to 3 unit cells,using first-principles calculations.For a 2 unit-cell film with an optimal doping concentration of 0.3 hole per formula unit(0.15 hole/Ni),the Ni-d_(z^(2))interlayer bonding state crosses the Fermi level,resulting in the formation ofγpockets at the Fermi surface.These findings align with angle-resolved photoemission spectroscopy experimental data.Our results provide theoretical validation for the recent experimental discovery of ambient-pressure superconductivity in La_(3)Ni_(2)O_(7)thin films and underscore the significant impact of film thickness and carrier doping on electronic property modulation.展开更多
The emergence of high-temperature superconductivity in hydrogen-rich compounds has opened up promising avenues for investigating unique hydrogen motifs that exhibit exceptional superconducting properties.Nevertheless,...The emergence of high-temperature superconductivity in hydrogen-rich compounds has opened up promising avenues for investigating unique hydrogen motifs that exhibit exceptional superconducting properties.Nevertheless,the requirement for extremely high synthesis pressures poses significant barriers to experimentally probing potential physical properties.Here,we have designed a structure wherein NH_(3)tetrahedra are intercalated into the body-centered cubic lattice of Yb,resulting in the formation of Yb(NH_(3))_(4).Our first-principles calculations reveal that metallic behavior emerges from the ionization of sp^(3)-hybridized s-bonds in NH_(3),which is enabled by electron transfer from ytterbium orbitals to NH_(3)anti-bonding s-orbitals.A distinctive feature of this structure is the Fermi surface nesting,which leads to optical phonon softening and consequently enhances electron-phonon coupling.The subsequent density-functional theory(DFT)calculations demonstrate that this I-43m phase of Yb(NH_(3))4 exhibits a superconducting critical temperature(T_(c))of 17.32 K under a modest pressure of 10 GPa.Our investigation presents perspectives on achieving phonon-mediated superconductivity at relatively low pressures,thereby opening up extensive possibilities for the attainment of high-temperature superconductivity in hydrogen-based superconducting systems with specific ionized molecular groups.展开更多
The interplay between electronic topological phase transitions and superconductivity in the field of condensed matter physics has consistently captivated researchers.Here we have succeeded in modulating the Lifshitz t...The interplay between electronic topological phase transitions and superconductivity in the field of condensed matter physics has consistently captivated researchers.Here we have succeeded in modulating the Lifshitz transition by pressure and realized superconductivity.At 25.7 GPa,superconductivity with a transition temperature of 1.9 K has been observed in 3R-NbS_(2).The Hall coefficient changes from negative to positive at 14 GPa,indicating a Lifshitz transition in 3R-NbS_(2),and the carrier concentration continues to increase with increasing pressure.X-ray diffraction results indicate that the appearance of superconductivity cannot be attributable to structural transitions.Based on theoretical calculations,the emergence of a new band is attributed to the Lifshitz transition and the new band coincides with the Fermi surface at the pressure of 30 GPa.These findings provide new insights into the relationship between the Lifshitz transition and superconductivity.展开更多
Two-dimensional(2D)superconductors have attracted significant research interest due to their promising potential applications in optoelectronic and microelectronic devices.Herein,we employ first-principles calculation...Two-dimensional(2D)superconductors have attracted significant research interest due to their promising potential applications in optoelectronic and microelectronic devices.Herein,we employ first-principles calculations to predicted a new 2D conventional superconductor,Tc_(2)B_(2),demonstrating its stable structural configuration.Remarkably,under biaxial strain,the superconducting transition temperature(T_(c))of Tc_(2)B_(2)demonstrates a significant enhancement,achieving 19.5 K under 3%compressive strain and 9.2 K under 11%tensile strain.Our study reveals that strain-induced modifications in Fermi surface topology significantly enhance the Fermi surface nesting effect,which amplifies electron–phonon coupling interactions and consequently elevates Tc.Additionally,the presence of the Lifshitz transition results in a more pronounced rise in Tc under compressive strain compared to tensile strain.These insights offer important theoretical guidance for designing 2D superconductors with high-Tc through strain modulation.展开更多
The exploration of topological phases remains a cutting-edge research frontier,driven by their promising potential for next-generation electronic and quantum technologies.In this work,we employ first-principles calcul...The exploration of topological phases remains a cutting-edge research frontier,driven by their promising potential for next-generation electronic and quantum technologies.In this work,we employ first-principles calculations and tightbinding modeling to systematically investigate the topological properties of freestanding two-dimensional(2D)honeycomb Bi,HgTe,and Al_(2)O_(3)(0001)-supported HgTe.Remarkably,all three systems exhibit coexistence of intrinsic first-and higher-order topological insulator states,induced by spin-orbit coupling(SOC).These states manifest as topologically protected gapless edge states in one-dimensional(1D)nanoribbons and symmetry-related corner states in zero-dimensional(0D)nanoflakes.Furthermore,fractional electron charges may accumulate at the corners of armchair-edged nanoflakes.Among these materials,HgTe/Al_(2)O_(3)(0001)is particularly promising due to its experimentally feasible atomic configuration and low-energy corner states.Our findings highlight the importance of exploring higher-order topological phases in quantum spin Hall insulators and pave the way for new possibilities in device applications.展开更多
In this paper,the generalized Boussinesq wave equation u tt-uxx+a(um) xx+buxxxx=0 is investigated by using the bifurcation theory and the method of phase portraits analysis.Under the different parameter conditions,the...In this paper,the generalized Boussinesq wave equation u tt-uxx+a(um) xx+buxxxx=0 is investigated by using the bifurcation theory and the method of phase portraits analysis.Under the different parameter conditions,the exact explicit parametric representations for solitary wave solutions and periodic wave solutions are obtained.展开更多
We report the experimental data of Hugoniot longitudinal sound velocity VL for natural （Mg0.92,Fe0.08）SiO3 enstatite sample at about 40-140 GPa, consisting of three new data and five previously reported data but rev...We report the experimental data of Hugoniot longitudinal sound velocity VL for natural （Mg0.92,Fe0.08）SiO3 enstatite sample at about 40-140 GPa, consisting of three new data and five previously reported data but revised by our new Hugoniot equation of state parameters. Three segments, separated by two discontinuities, appear in the VL-PH （shock pressure） plot. Analyses show that the first discontinuity at about 64 GPa, with a sharp increase of VL of about 21%, is judged to be a phase transition from enstatite to Pbnm perovskite （PV）; while the second one at about 83 GPa, with a dramatic decrease of VL of about 23%, is likely caused by a subtle structural change from Pbnm PV to tetragonal PV, accompanied by material strength softening due to melting of oxygen sublattices. This strength softening evidence is obtained first from shock wave experiments, and probably has profound implications for probing into the origin of low seismic velocity anomaly in the Earth＇s lower mantle and thus constraining the geophysical and geochemical models for the Earth＇s lower mantle.展开更多
Recently,room-temperature superconductivity has been reported in a nitrogen-doped lutetium hydride at near-ambient pressure[Dasenbrock-Gammon et al.,Nature 615,244(2023)].The superconducting properties might arise fro...Recently,room-temperature superconductivity has been reported in a nitrogen-doped lutetium hydride at near-ambient pressure[Dasenbrock-Gammon et al.,Nature 615,244(2023)].The superconducting properties might arise from Fm3m-LuH_(3)−δNε.Here,we systematically study the phase diagram of Lu–N–H at 1 GPa using first-principles calculations,and we do not find any thermodynamically stable ternary compounds.In addition,we calculate the dynamic stability and superconducting properties of N-doped Fm3m-LuH_(3) using the virtual crystal approximation(VCA)and the supercell method.The R3m-Lu_(2)H_(5)N predicted using the supercell method could be dynamically stable at 50 GPa,with a T_(c) of 27 K.According to the VCA method,the highest T_(c) is 22 K,obtained with 1%N-doping at 30 GPa.Moreover,the doping of nitrogen atoms into Fm3m-LuH_(3) slightly enhances T_(c),but raises the dynamically stable pressure.Our theoretical results show that the T_(c) values of N-doped LuH_(3) estimated using the Allen–Dynes-modified McMillan equation are much lower than room temperature.展开更多
Sulfur and lanthanum hydrides under compression display superconducting states with high observed critical temperatures.It has been recently demonstrated that carbonaceous sulfur hydride displays room temperature supe...Sulfur and lanthanum hydrides under compression display superconducting states with high observed critical temperatures.It has been recently demonstrated that carbonaceous sulfur hydride displays room temperature superconductivity.However,this phenomenon has been observed only at very high pressure.Here,we theoretically search for superconductors with very high critical temperatures,but at much lower pressures.We describe two of such sodalite-type clathrate hydrides,YbH6 and LuH6.These hydrides are metastable and are predicted to superconduct with T_(c)~145 K at 70 GPa and T_(c)~273 K at 100 GPa,respectively.This striking result is a consequence of the strong interrelationship between the f states present at the Fermi level,structural stability,and the final T_(c) value.For example,TmH6,with unfilled 4f orbitals,is stable at 50 GPa,but has a relatively low value of T_(c) of 25 K.The YbH6 and LuH6 compounds,with their filled f-shells,exhibit prominent phonon"softening",which leads to a strong electron-phonon coupling,and as a result,an increase in T_(c).展开更多
Surface leakage currents of A1GaN/GaN high electron mobility transistors are investigated by utilizing a circular double-gate structure to eliminate the influence of mesa leakage current. Different mechanisms are foun...Surface leakage currents of A1GaN/GaN high electron mobility transistors are investigated by utilizing a circular double-gate structure to eliminate the influence of mesa leakage current. Different mechanisms are found under various passivation conditions. The mechanism of the surface leakage current with AI2 03 passivation follows the two-dimensional variable range hopping model, while the mechanism of the surface leakage current with SiN passivation follows the Frenkel-Poole trap assisted emission. Two trap levels are found in the trap-assisted emission. One trap level has a barrier height of 0.22eV for the high electric field, and the other trap level has a barrier height of 0.12eV for the low electric field.展开更多
First-principles calculations were conducted to investigate the structural,electronic,and magnetic properties of single Fe atoms and Fe dimers on Cu_(2)N/Cu(100).Upon adsorption of an Fe atom onto Cu_(2)N/Cu(100),robu...First-principles calculations were conducted to investigate the structural,electronic,and magnetic properties of single Fe atoms and Fe dimers on Cu_(2)N/Cu(100).Upon adsorption of an Fe atom onto Cu_(2)N/Cu(100),robust Fe-N bonds form,resulting in the incorporation of both single Fe atoms and Fe dimers within the surface Cu_(2)N layer.The partial occupancy of Fe-3d orbitals lead to large spin moments on the Fe atoms.Interestingly,both single Fe atoms and Fe dimers exhibit in-plane magnetic anisotropy,with the magnetic anisotropy energy(MAE)of an Fe dimer exceeding twice that of a single Fe atom.This magnetic anisotropy can be attributed to the predominant contribution of the component along the x direction of the spin-orbital coupling Hamiltonian.Additionally,the formation of Fe-Cu dimers may further boost the magnetic anisotropy,as the energy levels of the Fe-3d orbitals are remarkably influenced by the presence of Cu atoms.Our study manifests the significance of uncovering the origin of magnetic anisotropy in engineering the magnetic properties of magnetic nanostructures.展开更多
Conventional theories expect that materials under pressure exhibit expanded valence and conduction bands,leading to increased electrical conductivity.Here,we report the electrical properties of the doped 1T-TiS_(2) un...Conventional theories expect that materials under pressure exhibit expanded valence and conduction bands,leading to increased electrical conductivity.Here,we report the electrical properties of the doped 1T-TiS_(2) under high pressure by electrical resistance investigations,synchrotron x-ray diffraction,Raman scattering and theoretical calculations.Up to 70 GPa,an unusual metal-semiconductor-metal transition occurs.Our first-principles calculations suggest that the observed anti-Wilson transition from metal to semiconductor at 17 GPa is due to the electron localization induced by the intercalated Ti atoms.This electron localization is attributed to the strengthened coupling between the doped Ti atoms and S atoms,and the Anderson localization arising from the disordered intercalation.At pressures exceeding 30.5 GPa,the doped TiS_(2) undergoes a re-metallization transition initiated by a crystal structure phase transition.We assign the most probable space group as P2_(1)2_(1)2_(1).Our findings suggest that materials probably will eventually undergo the Wilson transition when subjected to sufficient pressure.展开更多
This article describes the detection of DNA mutations using novel Au-Ag coated GaN substrate as SERS(surface-enhanced Raman spectroscopy)diagnostic platform.Oligonucleotide sequences corresponding to the BCR-ABL(break...This article describes the detection of DNA mutations using novel Au-Ag coated GaN substrate as SERS(surface-enhanced Raman spectroscopy)diagnostic platform.Oligonucleotide sequences corresponding to the BCR-ABL(breakpoint cluster region-Abelson)gene responsible for development of chronic myelogenous leukemia were used as a model system to demonstrate the discrimination between the wild type and Met244Val mutations.The thiolated ssDNA(single-strand DNA)was immobilized on the SERS-active surface and then hybridized to a labeled target sequence from solution.An intense SERS signal of the reporter molecule MGITC was detected from the complementary target due to formation of double helix.The SERS signal was either not observed,or decreased dramatically for a negative control sample consisting of labeled DNA that was not complementary to the DNA probe.The results indicate that our SERS substrate offers an opportunity for the development of novel diagnostic assays.展开更多
基金supported by the National Key Research and Development Program of China (Grant Nos.2023YFA1406200 and 2022YFA-1405500)the National Natural Science Foundation of China (Grant Nos.12304021 and 52072188)+3 种基金Zhejiang Provincial Natural Science Foundation of China (Grant Nos.LQ23A040004 and MS26A040028)Natural Science Foundation of Ningbo (Grant Nos.2022J091 and ZX2025001430)the Program for Science and Technology Innovation Team in Zhejiang (Grant No.2021R01004)the Program for Changjiang Scholars and Innovative Research Team in University (Grant No.IRT_15R23)。
文摘High-pressure electrides,characterized by the presence of interstitial quasi-atoms(ISQs),possess unique electronic structures and physical properties,such as diverse dimensions of electride states exhibiting different superconductivity,which has attracted significant attention.Here,we report a new electron-deficient type of electride Li_(4)Al and identify its phase transition progress with pressurization,where the internal driving force behind phase transitions,bonding characteristics,and superconducting behaviors have been revealed based on first-principles density functional theory.Through analysis of the bonding properties of electride Li_(4)Al,we demonstrate that the ISQs exhibiting increasingly covalent characteristics between Al ions play a critical role in driving the phase transition.Our electron–phonon coupling calculations indicate that all phases exhibit superconducting behaviors.Importantly,we prove that the ISQs behave as free electrons and demonstrate that the factor governing T_(c) is primarily derived from Li-p-hybridized electronic states with ISQ compositions.These electronic states are scattered by low-frequency phonons arising from mixed vibrations of Li and Al affected by ISQs to enhance electron–phonon coupling.Our study largely expands the research scope of electrides,provides new insight for understanding phase transitions,and elucidates the effects of ISQs on superconducting behavior.
基金supported by the National Natural Science Foundation of China(Grant Nos.52072188,12122405,and 12274169)Program for Science and Technology Innovation Team in Zhejiang Province,China(Grant No.2021R01004)+2 种基金Natural Science Foundation of Zhejiang Province,China(Grant No.LQ24A040001)the Natural Science Foundation of Ningbo City,China(Grant No.2024J200)the Fundamental Research Funds for the Provincial Universities of Zhejiang(Grant No.SJLY2023003)。
文摘Achieving room-temperature superconductivity has been an enduring scientific quest,while hydrogen-rich compounds have emerged as highly promising candidates.Here,we systematically investigated the thermodynamic stability,crystal structure,electronic properties,and superconductivity within the ternary Y-Hf-H system under high pressure.Several distinct hydrides have been revealed,in which the hydrogen atoms are present in various hydrogenic motifs.A15-type hydride P_(m)3-YHfH_(6)with isolated H−is predicted to be dynamically stabilized down to 10GPa.The H atoms form pentagonal graphene-like layered-H10 anions in the Hf plane of P6-YHfH_(19),with aT_(c)of 95K at 100GPa.There are H cages in C_(mmm)-Y_(3)HfH_(24),and attributed to the robust electron–phonon coupling and high electronic density of states of hydrogen at the Fermi level,it demonstrates near-room temperature superconductivity with a T_(c)of 275K at 250GPa.Our work makes contributions to the understanding of the fundamental properties of ternary hydrides under high pressure and provides essential references for further research in this field.
基金Project supported by the National Key R&D Program of China (Grant No. 2021YFA1400300)the National Natural Science Foundation of China (Grant Nos. 12425403, 12261131499, 12304268, 12304159, 11934017, and 11921004)+1 种基金the China Postdoctoral Science Foundation (Grant No. 2023M743741)The synchrotron x-ray diffraction experiments were performed at SPring-8 with the approval of the Japan Synchrotron Radiation Research Institute (Grant Nos. 2023B1575, 2023B1976, 2024A1506, and 2024A1695)。
文摘Perovskite oxynitrides AB(N,O)_(3), a crucial class in materials science, have attracted much attention. By precisely controlling A-and B-site ions and tuning the N/O ratio, new materials with exotic charge states and intriguing electronic behaviors can be designed and synthesized. In this work, a novel oxynitride perovskite, CeNbO_(2)N, was prepared under high-temperature and high-pressure conditions. The compound crystallizes in an orthorhombic perovskite structure in Pnma symmetry with disordered N/O distribution. The x-ray absorption spectroscopy confirms the presence of a Nb^(4+) state with 4d^(1) electronic configuration in CeNbO_(2)N. As a result, the resistivity of CeNbO_(2)N is sharply reduced compared to its counterpart CeTa^(5+)ON_(2) and other Nb^(5+) compounds. No long-range spin order is found to occur with the temperature down to 2 K in CeNbO_(2)N, while a remarkable negative magnetoresistance effect shows up at lower temperatures, probably due to the magnetic scattering arising from short-range spin correlations.
基金Supported by the Science Foundation of the Key Laboratory of Shock Physics and Detonation Physics of CAEP under Contract No 51478030404QT2201. The authors thank Professor Jing Fuqian for helpful discussions and Xue Xuedong and Zhang Minjian for experiment assistance.
文摘A distinct optical emission from the Rh203 （Ⅱ） structural sapphire is observed under shock compression of 125, 132, and 143 GPa. The emission intensity continuously increases with the thickness of shocked sapphire. The colour temperature is determined to be about 4000 K, which is obviously smaller than the reported value of the alpha phase alumina at the pressures below 80 GPa. The present results suggest that the structural transformation will cause an obvious change of optical property in sapphire.
基金the National Natural Science Foundation of China(Grant Nos.11704143,11804113,11604023,and 12122405)。
文摘Solid H_(2)S as the precursor for H_(3)S with incredible superconducting properties under high pressure,has recently attracted extensive attention.Here in this work,we propose two new phases of H_(2)S with P42/n and I41/a lattice symmetries in a pressure range of 0 GPa–30 GPa through first-principles structural searches,which complement the phase transition sequence.Further an ab initio molecular dynamics simulation confirms that the molecular phase P2/c of H_(2)S is gradually dissociated with the pressure increasing and reconstructs into a new P2_(1)/m structure at 160 GPa,exhibiting the superconductivity with Tc of 82.5 K.Our results may provide a guidance for the theoretical study of low-temperature superconducting phase of H_(2)S.
基金supported by grants from the European Union(ERC,NewGLASS,No.101044664)the MSCA Postdoctoral Fel-lowship(No.101062110)from the Horizon Europe Framework Pro-gramme+2 种基金the computational resources sup-plied by EuroHPC Joint Undertaking with access to Vega at IZUM,Slovenia(No.EHPC-REG-2022R02-224)Aalborg University(No.CLAAUDIA)Mikkel Juelsholt and Kirsten M.Ø.Jensen are grate-ful for funding from the Villum Foundation(No.VKR00015416).
文摘Unlike traditional silicate glasses,germanate glasses often feature non-monotonic variations in mate-rial properties(e.g.,elastic moduli and glass transition temperature)with varying chemical composition,temperature,and pressure.However,the underlying atomic-scale structural origins remain poorly under-stood.This is because,in most oxide glasses,the structural changes are quantified through solid-state NMR spectroscopy,but unfortunately the only NMR active germanium isotope(73 Ge)has very unfavor-able NMR properties.Here,we circumvent this problem by using high-energy X-ray and neutron total scattering coupled with ab initio molecular dynamics simulations as input for Reverse Monte Carlo mod-eling.In detail,we study the structure and properties of two sodium germanate glasses(10Na2 O-90GeO2 and 20Na2 O-80GeO2)subjected to permanent densification through hot compression up to 2 GPa at the glass transition temperature.While density as well as Young’s and bulk modulus increase with pressure as expected,shear modulus first increases and then decreases slightly at higher pressures.The refined atomistic structure models suggest that the glasses feature a distribution of 4,5,and 6 coordinated Ge with a majority of 4 and 5 coordinated species.Only minor changes in the Ge-O coordination occur upon hot compression,but a notable transformation of edge-to corner-sharing Ge-polyhedra is found.This anomalous polyhedral packing causes a lower number of angular constraints upon higher pressure treatment,explaining the non-monotonic trend of shear modulus with pressure.We also find that the rings become smaller and less circular upon compression,contributing to the volumetric compaction.These findings may aid the future design of germanate glasses with tailored properties and the general understanding of structure-property relations in oxide glasses.
基金supported by the Program for Science and Technology Innovation Team in Zhejiang(Grant No.2021R01004)the Natural Science Foundation of Ningbo City(No.2023J119)+1 种基金the Ningbo Youth Science and Technology Innovation Leading Talent Project(2023QL029)K.C.Wong Magna Fund in Ningbo University,China。
文摘Inorganic CsPbI_(3)perovskite with superior thermal stability and photoelectric properties has developed into a promising candidate for photovoltaic applications.Nevertheless,the power conversion efficiency(PCE)of CsPbI_(3)perovskite solar cells(PSCs)still lags far behind that of both organic-inorganic hybrid counterparts and the theoretical PCE limit,primarily restricted by severe fill factor(FF)and opencircuit voltage(VOC)deficits.Herein,an in-situ self-crosslinking strategy is proposed to construct high-performance inverted inorganic PSCs by incorporating acrylate monomers as additives into CsPbI_(3)perovskite precursors.During the thermal annealing process of perovskite films,acrylate monomers can form network structures by breaking the C=C groups through an in-situ polymerization reaction,mainly anchored at the grain boundaries(GBs)and on the surfaces of perovskite.Meanwhile,the C=O groups of acrylate polymers can favorably coordinate with uncoordinated Pb^(2+),thereby decreasing defect density and stabilizing the perovskite phase.Particularly,with multiple crosslinking and passivation sites,the incorporation of dipentaerythritol pentaacrylate(DPHA)can effectively improve the perovskite film quality,suppress nonradiative recombination,and block moisture erosion.Consequently,the DPHAbased PSC achieves a champion PCE of 20.05%with a record-high FF of 85.05%,both of which rank among the top in the performance of inverted CsPbI_(3)PSCs.Moreover,the unencapsulated DPHA-based device exhibits negligible hysteresis,remarkably improved long-term storage,and operational stability.This work offers a facile and useful strategy to simultaneously promote the efficiency and device stability of inverted inorganic PSCs.
基金supported by the National Key R&D Program of China(Gran Nos.2022YFA1402304 and 2022YFA1402802)the National Natural Science Foundation of China(Grant Nos.12494591,12122405,12274169,and 92165204)+4 种基金Program for Science and Technology Innovation Team in Zhejiang(Grant No.2021R01004)Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices(Grant No.2022B1212010008)Guangdong Fundamental Research Center for Magnetoelectric Physics(2024B0303390001)Guangdong Provincial Quantum Science Strategic Initiative(Grant No.GDZX2401010)the Fundamental Research Funds for the Central Universities。
文摘The discovery of high-temperature superconductivity in bilayer nickelate La_(3)Ni_(2)O_(7)under high-pressure conditions has spurred extensive efforts to stabilize superconductivity at ambient pressure.Recently,the realization of superconductivity in compressively strained La_(3)Ni_(2)O_(7)thin films grown on the SrLaAlO_(4)substrates,with a T_(c)exceeding 40 K,represents a significant step toward this goal.Here,we investigate the influence of film thickness and carrier doping on the electronic structure of La_(3)Ni_(2)O_(7)thin films,ranging from 0.5 to 3 unit cells,using first-principles calculations.For a 2 unit-cell film with an optimal doping concentration of 0.3 hole per formula unit(0.15 hole/Ni),the Ni-d_(z^(2))interlayer bonding state crosses the Fermi level,resulting in the formation ofγpockets at the Fermi surface.These findings align with angle-resolved photoemission spectroscopy experimental data.Our results provide theoretical validation for the recent experimental discovery of ambient-pressure superconductivity in La_(3)Ni_(2)O_(7)thin films and underscore the significant impact of film thickness and carrier doping on electronic property modulation.
基金work was supported by the National Key Research and Development Program of China(Grant Nos.2023YFA1406200 and 2022YFA1405500)the National Natural Science Foundation of China(Grant Nos.12304021 and 52072188)+4 种基金Zhejiang Provincial Natural Science Foundation of China(Grant No.LQ23A040004)Program for Science and Technology Innovation Team in Zhejiang(Grant No.2021R01004)the Natural Science Foundation of Ningbo(Grant No.2022J091)the Program for Changjiang Scholars and Innovative Research Team in University(Grant No.IRT 15R23)Parts of calculations were performed at the Supercomputer Center of Ningbo University.
文摘The emergence of high-temperature superconductivity in hydrogen-rich compounds has opened up promising avenues for investigating unique hydrogen motifs that exhibit exceptional superconducting properties.Nevertheless,the requirement for extremely high synthesis pressures poses significant barriers to experimentally probing potential physical properties.Here,we have designed a structure wherein NH_(3)tetrahedra are intercalated into the body-centered cubic lattice of Yb,resulting in the formation of Yb(NH_(3))_(4).Our first-principles calculations reveal that metallic behavior emerges from the ionization of sp^(3)-hybridized s-bonds in NH_(3),which is enabled by electron transfer from ytterbium orbitals to NH_(3)anti-bonding s-orbitals.A distinctive feature of this structure is the Fermi surface nesting,which leads to optical phonon softening and consequently enhances electron-phonon coupling.The subsequent density-functional theory(DFT)calculations demonstrate that this I-43m phase of Yb(NH_(3))4 exhibits a superconducting critical temperature(T_(c))of 17.32 K under a modest pressure of 10 GPa.Our investigation presents perspectives on achieving phonon-mediated superconductivity at relatively low pressures,thereby opening up extensive possibilities for the attainment of high-temperature superconductivity in hydrogen-based superconducting systems with specific ionized molecular groups.
基金Project supported by the National Key R&D Program of China(Grant No.2022YFA1405500)the National Natural Science Foundation of China(Grant Nos.52072188 and 12304072)+1 种基金Program for Science and Technology Innovation Team in Zhejiang(Grant No.2021R01004)the Natural Science Foundation of Ningbo(Grant No.2021J121)。
文摘The interplay between electronic topological phase transitions and superconductivity in the field of condensed matter physics has consistently captivated researchers.Here we have succeeded in modulating the Lifshitz transition by pressure and realized superconductivity.At 25.7 GPa,superconductivity with a transition temperature of 1.9 K has been observed in 3R-NbS_(2).The Hall coefficient changes from negative to positive at 14 GPa,indicating a Lifshitz transition in 3R-NbS_(2),and the carrier concentration continues to increase with increasing pressure.X-ray diffraction results indicate that the appearance of superconductivity cannot be attributable to structural transitions.Based on theoretical calculations,the emergence of a new band is attributed to the Lifshitz transition and the new band coincides with the Fermi surface at the pressure of 30 GPa.These findings provide new insights into the relationship between the Lifshitz transition and superconductivity.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12274169,12122405,and 52072188)the National Key Research and Development Program of China(Grant No.2022YFA1402304)+1 种基金the Program for Science and Technology Innovation Team in Zhejiang Province,China(Grant No.2021R01004)the Fundamental Research Funds for the Central Universities.
文摘Two-dimensional(2D)superconductors have attracted significant research interest due to their promising potential applications in optoelectronic and microelectronic devices.Herein,we employ first-principles calculations to predicted a new 2D conventional superconductor,Tc_(2)B_(2),demonstrating its stable structural configuration.Remarkably,under biaxial strain,the superconducting transition temperature(T_(c))of Tc_(2)B_(2)demonstrates a significant enhancement,achieving 19.5 K under 3%compressive strain and 9.2 K under 11%tensile strain.Our study reveals that strain-induced modifications in Fermi surface topology significantly enhance the Fermi surface nesting effect,which amplifies electron–phonon coupling interactions and consequently elevates Tc.Additionally,the presence of the Lifshitz transition results in a more pronounced rise in Tc under compressive strain compared to tensile strain.These insights offer important theoretical guidance for designing 2D superconductors with high-Tc through strain modulation.
基金supported by the Program for Science and Technology Innovation Team in Zhejiang Province,China(Grant No.2021R01004)the Six Talent Peaks Project of Jiangsu Province,China(Grant No.2019-XCL-081)the Startup Funding of Ningbo University and Yongjiang Recruitment Project(Grant No.432200942).
文摘The exploration of topological phases remains a cutting-edge research frontier,driven by their promising potential for next-generation electronic and quantum technologies.In this work,we employ first-principles calculations and tightbinding modeling to systematically investigate the topological properties of freestanding two-dimensional(2D)honeycomb Bi,HgTe,and Al_(2)O_(3)(0001)-supported HgTe.Remarkably,all three systems exhibit coexistence of intrinsic first-and higher-order topological insulator states,induced by spin-orbit coupling(SOC).These states manifest as topologically protected gapless edge states in one-dimensional(1D)nanoribbons and symmetry-related corner states in zero-dimensional(0D)nanoflakes.Furthermore,fractional electron charges may accumulate at the corners of armchair-edged nanoflakes.Among these materials,HgTe/Al_(2)O_(3)(0001)is particularly promising due to its experimentally feasible atomic configuration and low-energy corner states.Our findings highlight the importance of exploring higher-order topological phases in quantum spin Hall insulators and pave the way for new possibilities in device applications.
基金Supported by the National Natural Science Foundation of China under Grant No. 10974160the Scientific Research Foundation of the Education Department of Sichuan Province of China under Grant No. 10ZA004
文摘In this paper,the generalized Boussinesq wave equation u tt-uxx+a(um) xx+buxxxx=0 is investigated by using the bifurcation theory and the method of phase portraits analysis.Under the different parameter conditions,the exact explicit parametric representations for solitary wave solutions and periodic wave solutions are obtained.
基金Supported by the National Natural Science Foundation of China under Grant No 10299040. We thank Liu F S, Zhou X M, and Shi C C for their helpful discussion, and Xue X for his assistance in experiments.
文摘We report the experimental data of Hugoniot longitudinal sound velocity VL for natural （Mg0.92,Fe0.08）SiO3 enstatite sample at about 40-140 GPa, consisting of three new data and five previously reported data but revised by our new Hugoniot equation of state parameters. Three segments, separated by two discontinuities, appear in the VL-PH （shock pressure） plot. Analyses show that the first discontinuity at about 64 GPa, with a sharp increase of VL of about 21%, is judged to be a phase transition from enstatite to Pbnm perovskite （PV）; while the second one at about 83 GPa, with a dramatic decrease of VL of about 23%, is likely caused by a subtle structural change from Pbnm PV to tetragonal PV, accompanied by material strength softening due to melting of oxygen sublattices. This strength softening evidence is obtained first from shock wave experiments, and probably has profound implications for probing into the origin of low seismic velocity anomaly in the Earth＇s lower mantle and thus constraining the geophysical and geochemical models for the Earth＇s lower mantle.
基金This work was supported by the National Key R&D Program of China(Grant Nos.2018YFA0305900 and 2022YFA1402304)the National Natural Science Foundation of China(Grant Nos.12122405,52072188,and 12274169)+1 种基金the Program for Changjiang Scholars and Innovative Research Team in University(Grant No.IRT_15R23)a Jilin Provincial Science and Technology Development Project(Grant No.20210509038RQ).Some of the calculations were performed at the High Performance Computing Center of Jilin University and on TianHe-1(A)at the National Supercomputer Center in Tianjin.
文摘Recently,room-temperature superconductivity has been reported in a nitrogen-doped lutetium hydride at near-ambient pressure[Dasenbrock-Gammon et al.,Nature 615,244(2023)].The superconducting properties might arise from Fm3m-LuH_(3)−δNε.Here,we systematically study the phase diagram of Lu–N–H at 1 GPa using first-principles calculations,and we do not find any thermodynamically stable ternary compounds.In addition,we calculate the dynamic stability and superconducting properties of N-doped Fm3m-LuH_(3) using the virtual crystal approximation(VCA)and the supercell method.The R3m-Lu_(2)H_(5)N predicted using the supercell method could be dynamically stable at 50 GPa,with a T_(c) of 27 K.According to the VCA method,the highest T_(c) is 22 K,obtained with 1%N-doping at 30 GPa.Moreover,the doping of nitrogen atoms into Fm3m-LuH_(3) slightly enhances T_(c),but raises the dynamically stable pressure.Our theoretical results show that the T_(c) values of N-doped LuH_(3) estimated using the Allen–Dynes-modified McMillan equation are much lower than room temperature.
基金Supported by the National Natural Science Foundation of China(Grant Nos.12122405,51632002,and 11974133)the Program for Changjiang Scholars and Innovative Research Team in Universities(Grant No.IRT 15R23)+1 种基金financial support from the Engineering and Physical Sciences Research Council(Grant No.EP/P022596/1)。
文摘Sulfur and lanthanum hydrides under compression display superconducting states with high observed critical temperatures.It has been recently demonstrated that carbonaceous sulfur hydride displays room temperature superconductivity.However,this phenomenon has been observed only at very high pressure.Here,we theoretically search for superconductors with very high critical temperatures,but at much lower pressures.We describe two of such sodalite-type clathrate hydrides,YbH6 and LuH6.These hydrides are metastable and are predicted to superconduct with T_(c)~145 K at 70 GPa and T_(c)~273 K at 100 GPa,respectively.This striking result is a consequence of the strong interrelationship between the f states present at the Fermi level,structural stability,and the final T_(c) value.For example,TmH6,with unfilled 4f orbitals,is stable at 50 GPa,but has a relatively low value of T_(c) of 25 K.The YbH6 and LuH6 compounds,with their filled f-shells,exhibit prominent phonon"softening",which leads to a strong electron-phonon coupling,and as a result,an increase in T_(c).
基金Supported by the National High-Technology Research and Development Program of China under Grant No 2014AA032602the National Natural Science Foundation of China under Grant Nos 61474115 and 61501421
文摘Surface leakage currents of A1GaN/GaN high electron mobility transistors are investigated by utilizing a circular double-gate structure to eliminate the influence of mesa leakage current. Different mechanisms are found under various passivation conditions. The mechanism of the surface leakage current with AI2 03 passivation follows the two-dimensional variable range hopping model, while the mechanism of the surface leakage current with SiN passivation follows the Frenkel-Poole trap assisted emission. Two trap levels are found in the trap-assisted emission. One trap level has a barrier height of 0.22eV for the high electric field, and the other trap level has a barrier height of 0.12eV for the low electric field.
基金Project supported by the Program for Science and Technology Innovation Team in Zhejiang Province,China (Grant No.2021R01004)the Start-up Funding of Ningbo UniversityYongjiang Recruitment Project (Grant No.432200942)。
文摘First-principles calculations were conducted to investigate the structural,electronic,and magnetic properties of single Fe atoms and Fe dimers on Cu_(2)N/Cu(100).Upon adsorption of an Fe atom onto Cu_(2)N/Cu(100),robust Fe-N bonds form,resulting in the incorporation of both single Fe atoms and Fe dimers within the surface Cu_(2)N layer.The partial occupancy of Fe-3d orbitals lead to large spin moments on the Fe atoms.Interestingly,both single Fe atoms and Fe dimers exhibit in-plane magnetic anisotropy,with the magnetic anisotropy energy(MAE)of an Fe dimer exceeding twice that of a single Fe atom.This magnetic anisotropy can be attributed to the predominant contribution of the component along the x direction of the spin-orbital coupling Hamiltonian.Additionally,the formation of Fe-Cu dimers may further boost the magnetic anisotropy,as the energy levels of the Fe-3d orbitals are remarkably influenced by the presence of Cu atoms.Our study manifests the significance of uncovering the origin of magnetic anisotropy in engineering the magnetic properties of magnetic nanostructures.
基金supported by the National Natural Science Foundation of China (Grant No. 12304072)Program for Science and Technology Innovation Team in Zhejiang (Grant No. 2021R01004)+1 种基金Natural Science Foundation of Ningbo(Grant No. 2021J121)supported by the User Experiment Assist System of Shanghai Synchrotron Radiation Facility (SSRF)。
文摘Conventional theories expect that materials under pressure exhibit expanded valence and conduction bands,leading to increased electrical conductivity.Here,we report the electrical properties of the doped 1T-TiS_(2) under high pressure by electrical resistance investigations,synchrotron x-ray diffraction,Raman scattering and theoretical calculations.Up to 70 GPa,an unusual metal-semiconductor-metal transition occurs.Our first-principles calculations suggest that the observed anti-Wilson transition from metal to semiconductor at 17 GPa is due to the electron localization induced by the intercalated Ti atoms.This electron localization is attributed to the strengthened coupling between the doped Ti atoms and S atoms,and the Anderson localization arising from the disordered intercalation.At pressures exceeding 30.5 GPa,the doped TiS_(2) undergoes a re-metallization transition initiated by a crystal structure phase transition.We assign the most probable space group as P2_(1)2_(1)2_(1).Our findings suggest that materials probably will eventually undergo the Wilson transition when subjected to sufficient pressure.
文摘This article describes the detection of DNA mutations using novel Au-Ag coated GaN substrate as SERS(surface-enhanced Raman spectroscopy)diagnostic platform.Oligonucleotide sequences corresponding to the BCR-ABL(breakpoint cluster region-Abelson)gene responsible for development of chronic myelogenous leukemia were used as a model system to demonstrate the discrimination between the wild type and Met244Val mutations.The thiolated ssDNA(single-strand DNA)was immobilized on the SERS-active surface and then hybridized to a labeled target sequence from solution.An intense SERS signal of the reporter molecule MGITC was detected from the complementary target due to formation of double helix.The SERS signal was either not observed,or decreased dramatically for a negative control sample consisting of labeled DNA that was not complementary to the DNA probe.The results indicate that our SERS substrate offers an opportunity for the development of novel diagnostic assays.
