Besides equilibrium behavior,exploring the spin–phonon coupling in multiferroic materials under non-equilibrium conditions is crucial for a deep understanding of the mechanisms as well as their high-frequency applica...Besides equilibrium behavior,exploring the spin–phonon coupling in multiferroic materials under non-equilibrium conditions is crucial for a deep understanding of the mechanisms as well as their high-frequency applications.Here,by utilizing time-resolved refectance spectroscopy,we demonstrate ultrafast spin–phonon coupling dynamics in multiferroic 0.58BiFeO_(3)-0.42Bi_(0.5)K_(0.5)TiO_(3)(BF-BKT)single crystals.With ultrafast laser pumping,coherent acoustic phonons with low damping are created in BF-BKT.Temperature-dependent results indicate that both the frequency and amplitude of laser-induced coherent phonons are sensitive to the emergence of antiferromagnetic order.Moreover,the spin state change driven by external magnetic felds can enhance the oscillation amplitude of the coherent acoustic phonons even above the magnetic Néel temperature.These fndings experimentally confrm that spin–phonon coupling in multiferroic materials exists not only in the spin-ordered state but also in the spin-disordered state,and not only in the equilibrium state but also in the non-equilibrium state excited by ultrafast lasers,suggesting their promising applications in high-frequency devices.展开更多
Within the frame of the Pavlov–Firsov spin–phonon coupling model, we study the spin-flip assisted by the acoustical phonon scattering between the first-excited state and the ground state in quantum dots. We analyze ...Within the frame of the Pavlov–Firsov spin–phonon coupling model, we study the spin-flip assisted by the acoustical phonon scattering between the first-excited state and the ground state in quantum dots. We analyze the behaviors of the spin relaxation rates as a function of an external magnetic field and lateral radius of quantum dot. The different trends of the relaxation rates depending on the magnetic field and lateral radius are obtained, which may serve as a channel to distinguish the relaxation processes and thus control the spin state effectively.展开更多
High-performance infrared emitters hold substantial importance in modern engineering and physics.Here,we introduce graphene/PZT(lead zirconate titanate)heterostructure as a new platform for the development of infrared...High-performance infrared emitters hold substantial importance in modern engineering and physics.Here,we introduce graphene/PZT(lead zirconate titanate)heterostructure as a new platform for the development of infrared source structure based on an electron-phonon coupling and emitting mechanism.A series of electrical characterizations including carrier mobility[11,361.55 cm^(2)/(V.s)],pulse current(30 ms response time),and cycling stability(2000 cycles)modulated by polarized film was provided.展开更多
The time-dependent analysis of four-wave mixing(FWM) has been performed in four-level double semiconductor quantum wells(SQWs) considering the cross-coupling of the longitude-optical phonons(LOP) relaxation. It is sho...The time-dependent analysis of four-wave mixing(FWM) has been performed in four-level double semiconductor quantum wells(SQWs) considering the cross-coupling of the longitude-optical phonons(LOP) relaxation. It is shown that both the amplitude and the conversion efficiency of the FWM field enhance greatly with the increasing strength of cross-coupling of LOP relaxation. Interestingly, a double peak value of the conversion efficiency is obtained under a relatively weak single-photon detuning considering the LOP coupling. When the detuning becomes stronger,the double peaks turn into one peak appearing at the line respect to the about equality two control fields. The results can be interpreted by the effect of electromagnetically induced transparency and the indirect transition. Such controlled high efficiency FWM based on the cross-coupling LOP may have potential applications in quantum control and communications.展开更多
Blue-emission(~480 nm)CsPbBr_(3) nanoparticles with ultra-small size(~2.1 nm)are synthesized using the liquid nitrogen freezing with the ligand of dodecylbenzene sulfonic acid(DBSA).Asymmetric narrow emissions at the ...Blue-emission(~480 nm)CsPbBr_(3) nanoparticles with ultra-small size(~2.1 nm)are synthesized using the liquid nitrogen freezing with the ligand of dodecylbenzene sulfonic acid(DBSA).Asymmetric narrow emissions at the low energy side,with the full width at half-maximum of~20 nm,are observed in solution and film at room temperature.The spectral asymmetry is mainly ascribed to phonon vibronic replica with averaged phonon energy of~40 meV.Moreover,exciting this CsPbBr_(3) nanoparticles solution using linearly polarized 6 ns pulsed laser at 355 nm,we observe polarized emission with polarization degree(P_(PL))of~7%,and P_(PL) decreases more than 20%in the vibronic progression.However,the P_(PL) goes to zero in frozen solutions as well as in films.Thus we speculate the polarized emission is due to the photoinduced re-alignment of nanoparticles,and the diminished P_(PL) at the phonon side band may be due to the non-adiabatic electronic-to-vibronic transitions.The novel phenomena from the ultra-small CsPbBr_(3) nanoparticle demonstrated in this work may provide fundamental insights into its photophysics with direct implications for optoelectronics.展开更多
Acoustic wave exhibits inherently different characters of propagation, excitation and coupling in phonon band-gap materials in which its elastic, piezoelectric constants are modulated in order of acoustic wavelength. ...Acoustic wave exhibits inherently different characters of propagation, excitation and coupling in phonon band-gap materials in which its elastic, piezoelectric constants are modulated in order of acoustic wavelength. These kinds of novel materials were exampled by phononic crystals with elastic constants modulation, acoustic superlattice and ionic-type phononic crystals with piezoelectric constants modulation. In this talk, phonic crystals were constructed with steel rods embedded in air. Negative refraction of acoustic wave was both experimentally and theoretically established in the phononic crystals. The propagation of acoustic wave in the crystals show acoustic band structures because the waves are strong scattered at the Brillouin Zone Boundaries, analogy to electron band structure in real crystals and photonic band structure in photonic crystals. In the acoustic superlattice, ultrasonic waves could be excited by applied alternative electric fields by piezoelectric effect. The frequency, mode and amplitude of the excited wave are determined by the microstructured parameters of the acoustic superlattice at the condition of phase matching. Ionic-type phononic crystals describe the coupling between superlattice phonon and electromagnetic wave. The coupling process resulted in the polariton with a dispersion relation totally different from that of both superlattice phonon and E-M waves, analogy to the polariton of the ionic crystals but in microwave instead of infrared light. These microstructural dielectric materials show artificial abnormal properties and will find novel application in ultrasonic devices and microwave devices.展开更多
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
We report a theoretical investigation into superconductivity within the MAXH_(6) quaternary hydride system using first-principles calculations,where M and A denote alkali and alkaline earth elements,respectively,and X...We report a theoretical investigation into superconductivity within the MAXH_(6) quaternary hydride system using first-principles calculations,where M and A denote alkali and alkaline earth elements,respectively,and X represents transition metal elements.Systematic analysis of electronic band structures,phonon dispersions,and electron-phonon coupling reveals that substitution of MA binary metal combinations and X metal atoms can create favorable conditions for superconductivity.Mapping of superconducting critical temperatures,combined with dynamical stability analysis through phonon calculations,identifies ten superconducting candidates at ambient pressure.Among these,LiNaAgH_(6) exhibits nearly-free-electron behavior reminiscent of monovalent electron superconductors.It demonstrates exceptional superconducting properties with electron–phonon coupling λ=2.707,which yields a superconducting transition temperature T_(c) of 206.4 K using the Allen–Dynes formula.Its structural analogs MgNaPdH_(6),LiMgPdH_(6),LiMgAgH_(6),LiMgAuH_(6) all exhibit superconducting transition temperatures above 110 K.These findings advance our fundamental understanding of superconductivity in quaternary hydrides and provide guidance for rational design of new high-temperature superconducting materials.展开更多
The glasses of 59 5H 3BO 3 40XF n 0 5Eu 2O 3 (X=Ca, Mg, Y, Pb, n =2 or 3) were prepared. The measurement of phonon sideband was performed. The higher energy range of phonon sideband spectra was fitted ...The glasses of 59 5H 3BO 3 40XF n 0 5Eu 2O 3 (X=Ca, Mg, Y, Pb, n =2 or 3) were prepared. The measurement of phonon sideband was performed. The higher energy range of phonon sideband spectra was fitted by Gaussian function, and the electron phonon coupling constant was calculated. The decreasing order of electron phonon coupling constant is from CaF 2, YF 3, MgF 2 to PbF 2, and the phonon sideband spectra are coincide with Raman scattering spectra.展开更多
The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stab...The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stable ordered Nb-Ti compound under ambient pressure.Extensive first-principles calculations have provided insights into the electronic structure,bonding and superconducting properties of Nb_(7)Ti.The superconducting transition temperature(T_(c))for Nb_(7)Ti at ambient pressure is estimated within the framework of BCS theory to be about 17.5 K,which is significantly higher—nearly double—that of the widely utilized NbTi alloy.Furthermore,the results unveil that the high T_(c) is mainly attributed to the unique ordered lattice along with the strong electron-phonon coupling driven by interatomic interactions at mid-frequency and phonon softening induced by low-frequency Fermi surface nesting.Valuable insights are provided for the subsequent synthesis of application-oriented superconductors at low pressure.展开更多
Copper–carbon(Cu–C)composites have achieved great success in various fields owing to the greatly improved electrical properties compared to pure Cu,for example,a two-order-of-magnitude increase in current-carrying c...Copper–carbon(Cu–C)composites have achieved great success in various fields owing to the greatly improved electrical properties compared to pure Cu,for example,a two-order-of-magnitude increase in current-carrying capacity(ampacity).However,the frequent fuse failure caused by the poor thermal transport at the Cu–C heterointerface is still the main factor affecting the ampacity.In this study,we unconventionally leverage atomic distortion at Cu grain boundaries to alter the local atomic environments,thereby placing a premium on noticeable enhancement of phonon coupling at the Cu–C heterointerface.Without introducing any additional materials,interfacial thermal transport can be regulated solely through rational microstructural design.This new strategy effectively improves the interfacial thermal conductance by three-fold,reaching the state-of-the-art level in van der Waals(vdW)interface regulation.It can be an innovative strategy for interfacial thermal management by turning the detrimental grain boundaries into a beneficial thermal transport accelerator.展开更多
The infrared absorption spectra of the CO monomer isolated in solid N2 have been recorded at various temperatures between 4.5 and 30 K. The absorption features of the fundamen- tal stretching mode show its linewidth a...The infrared absorption spectra of the CO monomer isolated in solid N2 have been recorded at various temperatures between 4.5 and 30 K. The absorption features of the fundamen- tal stretching mode show its linewidth and matrix-induced frequency shift to be weakly temperature-dependent. As the temperature of the matrix was raised, an increase in the linewidth together with a redshift in the central frequency was observed. These observations were explained in terms of the quenching of the CO rotational states by the N2 matrix into closely-lying librational states. A quantitative model was then used to calculate the energy difference between these librational states. Results show that they can be thermally populated through the absorption of matrix phonons.展开更多
The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheter...The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheterostructure are studied by using the fully anisotropic Migdal–Eliashberg theory powered by Wannier–Fourier interpolation.Due to the complex Fermi surface in this low-dimensional system,the electron–phonon interaction and the superconducting gap display significant anisotropy.The temperature dependence of the superconducting gap can be fitted by solving numerically the Bardeen–Cooper–Schrieffer(BCS)gap equation with an adjustable parameter α,suggesting that phonon-mediated mechanism as its superconducting origin.Large Rashba spin-splitting and superconductivity coexist in this heterostructure,suggesting that this hybrid low-dimensional system will have some specific applications.展开更多
This paper reports that La-doped BiFeO3 （Bil-xLaxFeO3, x = 0, 0.1, 0.2, 0.3, 0.6, 0.8 and 1.0） were studied by using micro-Raman spectroscopy and x-ray diffraction （XRD）. The XRD patterns indicate that the structu...This paper reports that La-doped BiFeO3 （Bil-xLaxFeO3, x = 0, 0.1, 0.2, 0.3, 0.6, 0.8 and 1.0） were studied by using micro-Raman spectroscopy and x-ray diffraction （XRD）. The XRD patterns indicate that the structure of Bi1-xLaxFeO3 changes from rhombohedral BiFeO3 to orthorhombic LaFeO3. The results of Raman spectroscopy show good agreement with the XRD results. Strikingly, the phonon peak at around 610 cm^-1 and the two-phonon peaks in the high frequency range exist in all compounds and enhance with increasing La substitution. The increasing intensity of the 610 cm-1 peak is attributed to the changes in the FeO6 octahedron during the rhombohedral-orthorhombic phase transition. The enhancements of the two-phonon peaks are associated with the breakdown of the cycloid spin configuration with the appearance of the orthorhombic structure. These results indicate the existence of strong spin phonon coupling in Bi1-xLaxFeO3, which may provide useful information for understanding the effects of La content on the structural and magnetic properties of Bi1 -xLaxFeO3.展开更多
In the phase diagram of the nickel-based superconductor Ba_(1-x)Sr_(x)Ni_(2)As_(2),T_(C) has been found to be enhanced sixfold near the quantum critical point(QCP) x=0.71 compared with the parent compound.However,the ...In the phase diagram of the nickel-based superconductor Ba_(1-x)Sr_(x)Ni_(2)As_(2),T_(C) has been found to be enhanced sixfold near the quantum critical point(QCP) x=0.71 compared with the parent compound.However,the mechanism is still under debate.Here,we report a detailed investigation of the superconducting properties near the QCP(x≈0.7) by utilizing scanning tunneling microscopy and spectroscopy.The temperature-dependent superconducting gap and magnetic vortex state were obtained and analyzed in the framework of the Bardeen-Cooper-Schrieffer model.The ideal isotropic s-wave superconducting gap excludes the long-speculated nematic fluctuations while preferring strong electron-phonon coupling as the mechanism for T_(C) enhancement near the QCP.The lower than expected gap ratio of Δ/(k_(B) T_(C)) is rooted in the fact that Ba_(1-x)Sr_(x)Ni_(2)As_(2) falls into the dirty limit with a serious pair breaking effect similar to the parent compound.展开更多
The behavior of lattice distortion in spin 1/2 antiferromagnetic XY models with random magnetic modulation is investigated with the consideration of spin–phonon coupling in the adiabatic limit. It is found that latti...The behavior of lattice distortion in spin 1/2 antiferromagnetic XY models with random magnetic modulation is investigated with the consideration of spin–phonon coupling in the adiabatic limit. It is found that lattice distortion relies on the strength of the random modulation. For strong or weak enough spin–phonon couplings, the average lattice distortion may decrease or increase as the random modulation is strengthened. This may be the result of competition between the random magnetic modulation and the spin–phonon coupling.展开更多
The discovery of~80 K superconductivity in nickelate La_(3)Ni_(2)O_(7)under pressure has ignited intense interest.Here,we present a comprehensive first-principles study of the electron-phonon(e-ph)coupling in La_(3)Ni...The discovery of~80 K superconductivity in nickelate La_(3)Ni_(2)O_(7)under pressure has ignited intense interest.Here,we present a comprehensive first-principles study of the electron-phonon(e-ph)coupling in La_(3)Ni_(2)O_(7)and its implications on the observed superconductivity.Our results conclude that the e-ph coupling is too weak(with a coupling constantλ≲0.5)to account for the high Tc,albeit interesting many-electron correlation effects exist.While Coulomb interactions(via GW self-energy and Hubbard U)enhance the e-ph coupling strength,electron doping(oxygen vacancies)introduces no major changes.Additionally,different structural phases display varying characteristics near the Fermi level,but do not alter the conclusion.The e-ph coupling landscape of La_(3)Ni_(2)O_(7)is intrinsically different from that of infinite-layer nickelates.These findings suggest that a phonon-mediated mechanism is unlikely to be responsible for the observed superconductivity in La_(3)Ni_(2)O_(7),pointing instead to an unconventional nature.展开更多
Exploring the mechanism of interfacial thermal transport and reducing the interfacial thermal resistance are of great importance for thermal management and modulation.Herein,the interfacial thermal resistance between ...Exploring the mechanism of interfacial thermal transport and reducing the interfacial thermal resistance are of great importance for thermal management and modulation.Herein,the interfacial thermal resistance between overlapped graphene nanoribbons is largely reduced by adding bonded carbon chains as shown by molecular dynamics simulations.And the analytical model(phonon weak couplings model,PWCM)is utilized to analyze and explain the two-dimensional thermal transport mechanism at the cross-interface.An order of magnitude reduction of the interfacial thermal resistance is found as the graphene nanoribbons are bonded by just one carbon chain.Interestingly,the decreasing rate of the interfacial thermal resistance slows down gradually with the increasing number of carbon chains,which can be explained by the proposed theoretical relationship based on analytical model.Moreover,by the comparison of PWCM and the traditional simplified model,the accuracy of PWCM is demonstrated in the overlapped graphene nanoribbons.This work provides a new way to improve the interfacial thermal transport and reveal the essential mechanism for low-dimensional materials applied in thermal management.展开更多
Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials.The real-time Boltzmann equation(rt-BTE),used in conjunction with accurate interactions compu...Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials.The real-time Boltzmann equation(rt-BTE),used in conjunction with accurate interactions computed from first principles,has enabled reliable predictions of coupled electron and lattice dynamics.However,the timescales and system sizes accessible with this approach are still limited,with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals.As a result,only a few examples of these calculations exist,mainly for two-dimensional(2D)materials.Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons.Relative to conventional(non-adaptive)time-stepping,our approach achieves a 10x speedup for a target accuracy,or greater accuracy by 3–6 orders of magnitude for the same computational cost,enabling efficient calculations in both 2D and bulk materials.This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to~100 ps,as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials(silicon and gallium arsenide).In addition to improved efficiency,our adaptive method can resolve the characteristic rates of different physical processes,thus naturally bridging different timescales.This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedomin matter.Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials,including driven lattice dynamics with phonons coupled to electrons,spin,and other degrees of freedom.展开更多
基金supported by the National Key R&D Program of China(Grant No.2021YFA1600200)the National Natural Science Foundation of China(Grant Nos.U2032218 and 12111530283)。
文摘Besides equilibrium behavior,exploring the spin–phonon coupling in multiferroic materials under non-equilibrium conditions is crucial for a deep understanding of the mechanisms as well as their high-frequency applications.Here,by utilizing time-resolved refectance spectroscopy,we demonstrate ultrafast spin–phonon coupling dynamics in multiferroic 0.58BiFeO_(3)-0.42Bi_(0.5)K_(0.5)TiO_(3)(BF-BKT)single crystals.With ultrafast laser pumping,coherent acoustic phonons with low damping are created in BF-BKT.Temperature-dependent results indicate that both the frequency and amplitude of laser-induced coherent phonons are sensitive to the emergence of antiferromagnetic order.Moreover,the spin state change driven by external magnetic felds can enhance the oscillation amplitude of the coherent acoustic phonons even above the magnetic Néel temperature.These fndings experimentally confrm that spin–phonon coupling in multiferroic materials exists not only in the spin-ordered state but also in the spin-disordered state,and not only in the equilibrium state but also in the non-equilibrium state excited by ultrafast lasers,suggesting their promising applications in high-frequency devices.
基金supported by the National Natural Science Foundation of China(Grant No.11264001)the Natural Science Foundation of Inner Mongolia,China(Grant No.2012MS0116)
文摘Within the frame of the Pavlov–Firsov spin–phonon coupling model, we study the spin-flip assisted by the acoustical phonon scattering between the first-excited state and the ground state in quantum dots. We analyze the behaviors of the spin relaxation rates as a function of an external magnetic field and lateral radius of quantum dot. The different trends of the relaxation rates depending on the magnetic field and lateral radius are obtained, which may serve as a channel to distinguish the relaxation processes and thus control the spin state effectively.
基金Natural Science Foundation of Shanxi Province(20210302123056)Shanxi Provincial Key Research and Development Project(202102040201007,202203021223005)National Natural Science Foundation of China(52275577,52205609).
文摘High-performance infrared emitters hold substantial importance in modern engineering and physics.Here,we introduce graphene/PZT(lead zirconate titanate)heterostructure as a new platform for the development of infrared source structure based on an electron-phonon coupling and emitting mechanism.A series of electrical characterizations including carrier mobility[11,361.55 cm^(2)/(V.s)],pulse current(30 ms response time),and cycling stability(2000 cycles)modulated by polarized film was provided.
基金Supported by Program for Changjiang Scholars and Innovative Research Team in University under Grant(IRT1080)National Natural Science Foundation of China under Grant Nos.51272158,11374252,and 51372214+2 种基金Changjiang Scholar Incentive Program under Grant No.[2009]17Scientific Research Fund of Hunan Provincial Education Department of China under Grant No.12A140the Science and Technology Foundation of Guizhou Province of China under Grant No.J20122314
文摘The time-dependent analysis of four-wave mixing(FWM) has been performed in four-level double semiconductor quantum wells(SQWs) considering the cross-coupling of the longitude-optical phonons(LOP) relaxation. It is shown that both the amplitude and the conversion efficiency of the FWM field enhance greatly with the increasing strength of cross-coupling of LOP relaxation. Interestingly, a double peak value of the conversion efficiency is obtained under a relatively weak single-photon detuning considering the LOP coupling. When the detuning becomes stronger,the double peaks turn into one peak appearing at the line respect to the about equality two control fields. The results can be interpreted by the effect of electromagnetically induced transparency and the indirect transition. Such controlled high efficiency FWM based on the cross-coupling LOP may have potential applications in quantum control and communications.
基金supported by startup funding at Fudan University,National Natural Science Foundation of China (Nos.62074079,61774039)large instrument equipment open fund of Nanjing University of Science and Technology.
文摘Blue-emission(~480 nm)CsPbBr_(3) nanoparticles with ultra-small size(~2.1 nm)are synthesized using the liquid nitrogen freezing with the ligand of dodecylbenzene sulfonic acid(DBSA).Asymmetric narrow emissions at the low energy side,with the full width at half-maximum of~20 nm,are observed in solution and film at room temperature.The spectral asymmetry is mainly ascribed to phonon vibronic replica with averaged phonon energy of~40 meV.Moreover,exciting this CsPbBr_(3) nanoparticles solution using linearly polarized 6 ns pulsed laser at 355 nm,we observe polarized emission with polarization degree(P_(PL))of~7%,and P_(PL) decreases more than 20%in the vibronic progression.However,the P_(PL) goes to zero in frozen solutions as well as in films.Thus we speculate the polarized emission is due to the photoinduced re-alignment of nanoparticles,and the diminished P_(PL) at the phonon side band may be due to the non-adiabatic electronic-to-vibronic transitions.The novel phenomena from the ultra-small CsPbBr_(3) nanoparticle demonstrated in this work may provide fundamental insights into its photophysics with direct implications for optoelectronics.
文摘Acoustic wave exhibits inherently different characters of propagation, excitation and coupling in phonon band-gap materials in which its elastic, piezoelectric constants are modulated in order of acoustic wavelength. These kinds of novel materials were exampled by phononic crystals with elastic constants modulation, acoustic superlattice and ionic-type phononic crystals with piezoelectric constants modulation. In this talk, phonic crystals were constructed with steel rods embedded in air. Negative refraction of acoustic wave was both experimentally and theoretically established in the phononic crystals. The propagation of acoustic wave in the crystals show acoustic band structures because the waves are strong scattered at the Brillouin Zone Boundaries, analogy to electron band structure in real crystals and photonic band structure in photonic crystals. In the acoustic superlattice, ultrasonic waves could be excited by applied alternative electric fields by piezoelectric effect. The frequency, mode and amplitude of the excited wave are determined by the microstructured parameters of the acoustic superlattice at the condition of phase matching. Ionic-type phononic crystals describe the coupling between superlattice phonon and electromagnetic wave. The coupling process resulted in the polariton with a dispersion relation totally different from that of both superlattice phonon and E-M waves, analogy to the polariton of the ionic crystals but in microwave instead of infrared light. These microstructural dielectric materials show artificial abnormal properties and will find novel application in ultrasonic devices and microwave devices.
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 Key R&D Program of China (Grant No.2022YFA1403201)the National Natural Science Foundation of China (Grant Nos.12125404,T2495231,123B2049,and 12204138)+9 种基金the Advanced MaterialsNational Science and Technology Major Project (Grant No.2024ZD0607000)the Natural Science Foundation of Jiangsu Province (Grant Nos.BK20233001 and BK20253009)the Jiangsu Funding Program for Excellent Postdoctoral Talent (Grant No.2024ZB002)the China Postdoctoral Science Foundation (Grant No.2025M773331)the Fundamental and Interdisciplinary Disciplines Breakthrough Plan of the Ministry of Education of Chinathe AI&AI for Science program of Nanjing UniversityArtificial Intelligence and Quantum physics (AIQ) program of Nanjing Universitythe Fundamental Research Funds for the Central Universitiesthe Natural Science Foundation of Nanjing University of Posts and Telecommunications(Grant Nos.NY224165,NY220038,and NY219087)the Hua Li Talents Program of Nanjing University of Posts and Telecommunications。
文摘We report a theoretical investigation into superconductivity within the MAXH_(6) quaternary hydride system using first-principles calculations,where M and A denote alkali and alkaline earth elements,respectively,and X represents transition metal elements.Systematic analysis of electronic band structures,phonon dispersions,and electron-phonon coupling reveals that substitution of MA binary metal combinations and X metal atoms can create favorable conditions for superconductivity.Mapping of superconducting critical temperatures,combined with dynamical stability analysis through phonon calculations,identifies ten superconducting candidates at ambient pressure.Among these,LiNaAgH_(6) exhibits nearly-free-electron behavior reminiscent of monovalent electron superconductors.It demonstrates exceptional superconducting properties with electron–phonon coupling λ=2.707,which yields a superconducting transition temperature T_(c) of 206.4 K using the Allen–Dynes formula.Its structural analogs MgNaPdH_(6),LiMgPdH_(6),LiMgAgH_(6),LiMgAuH_(6) all exhibit superconducting transition temperatures above 110 K.These findings advance our fundamental understanding of superconductivity in quaternary hydrides and provide guidance for rational design of new high-temperature superconducting materials.
文摘The glasses of 59 5H 3BO 3 40XF n 0 5Eu 2O 3 (X=Ca, Mg, Y, Pb, n =2 or 3) were prepared. The measurement of phonon sideband was performed. The higher energy range of phonon sideband spectra was fitted by Gaussian function, and the electron phonon coupling constant was calculated. The decreasing order of electron phonon coupling constant is from CaF 2, YF 3, MgF 2 to PbF 2, and the phonon sideband spectra are coincide with Raman scattering spectra.
基金supported by the National Natural Science Foundation of China(Grant Nos.12122405,12274169,and 11574109)the Fundamental Research Funds for the Central Universities。
文摘The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stable ordered Nb-Ti compound under ambient pressure.Extensive first-principles calculations have provided insights into the electronic structure,bonding and superconducting properties of Nb_(7)Ti.The superconducting transition temperature(T_(c))for Nb_(7)Ti at ambient pressure is estimated within the framework of BCS theory to be about 17.5 K,which is significantly higher—nearly double—that of the widely utilized NbTi alloy.Furthermore,the results unveil that the high T_(c) is mainly attributed to the unique ordered lattice along with the strong electron-phonon coupling driven by interatomic interactions at mid-frequency and phonon softening induced by low-frequency Fermi surface nesting.Valuable insights are provided for the subsequent synthesis of application-oriented superconductors at low pressure.
基金financial support from the National Natural Science Foundation of China(Nos.52222602 and 52476052)Fundamental Research Funds for the Central Universities(FRF-TP-22-001C1 and FRF-EYIT-23-05).
文摘Copper–carbon(Cu–C)composites have achieved great success in various fields owing to the greatly improved electrical properties compared to pure Cu,for example,a two-order-of-magnitude increase in current-carrying capacity(ampacity).However,the frequent fuse failure caused by the poor thermal transport at the Cu–C heterointerface is still the main factor affecting the ampacity.In this study,we unconventionally leverage atomic distortion at Cu grain boundaries to alter the local atomic environments,thereby placing a premium on noticeable enhancement of phonon coupling at the Cu–C heterointerface.Without introducing any additional materials,interfacial thermal transport can be regulated solely through rational microstructural design.This new strategy effectively improves the interfacial thermal conductance by three-fold,reaching the state-of-the-art level in van der Waals(vdW)interface regulation.It can be an innovative strategy for interfacial thermal management by turning the detrimental grain boundaries into a beneficial thermal transport accelerator.
基金ACKNOWLEDGMENTS This work was supported by the Young International Scientist Fellowship from the Chinese Academy of Sciences, the National Natural Science Foundation （No.21225314 and No.11150110457）, the National Basic Research Program of China （No.2010CB923300）, and the Fundamental Research Funds for the Central Universities .
文摘The infrared absorption spectra of the CO monomer isolated in solid N2 have been recorded at various temperatures between 4.5 and 30 K. The absorption features of the fundamen- tal stretching mode show its linewidth and matrix-induced frequency shift to be weakly temperature-dependent. As the temperature of the matrix was raised, an increase in the linewidth together with a redshift in the central frequency was observed. These observations were explained in terms of the quenching of the CO rotational states by the N2 matrix into closely-lying librational states. A quantitative model was then used to calculate the energy difference between these librational states. Results show that they can be thermally populated through the absorption of matrix phonons.
基金Project supported by the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20141441)
文摘The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheterostructure are studied by using the fully anisotropic Migdal–Eliashberg theory powered by Wannier–Fourier interpolation.Due to the complex Fermi surface in this low-dimensional system,the electron–phonon interaction and the superconducting gap display significant anisotropy.The temperature dependence of the superconducting gap can be fitted by solving numerically the Bardeen–Cooper–Schrieffer(BCS)gap equation with an adjustable parameter α,suggesting that phonon-mediated mechanism as its superconducting origin.Large Rashba spin-splitting and superconductivity coexist in this heterostructure,suggesting that this hybrid low-dimensional system will have some specific applications.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 10674171 and 10874236)
文摘This paper reports that La-doped BiFeO3 （Bil-xLaxFeO3, x = 0, 0.1, 0.2, 0.3, 0.6, 0.8 and 1.0） were studied by using micro-Raman spectroscopy and x-ray diffraction （XRD）. The XRD patterns indicate that the structure of Bi1-xLaxFeO3 changes from rhombohedral BiFeO3 to orthorhombic LaFeO3. The results of Raman spectroscopy show good agreement with the XRD results. Strikingly, the phonon peak at around 610 cm^-1 and the two-phonon peaks in the high frequency range exist in all compounds and enhance with increasing La substitution. The increasing intensity of the 610 cm-1 peak is attributed to the changes in the FeO6 octahedron during the rhombohedral-orthorhombic phase transition. The enhancements of the two-phonon peaks are associated with the breakdown of the cycloid spin configuration with the appearance of the orthorhombic structure. These results indicate the existence of strong spin phonon coupling in Bi1-xLaxFeO3, which may provide useful information for understanding the effects of La content on the structural and magnetic properties of Bi1 -xLaxFeO3.
基金Project supported by the National Key R&D Program of China (Grant Nos. 2022YFA1403203, 2022YFA1403400, and 2021YFA1400400)the Innovation Program for Quantum Science and Technology (Grant No. 2021ZD0302802)+2 种基金the National Natural Science Foundation of China (Grant Nos. 12074002, 12104004, 12204008, and 12374133)the Chinese Academy of Sciences (Grant Nos. XDB33000000 and GJTD-2020-01)the Major Basic Program of Natural Science Foundation of Shandong Province (Grant No. ZR2021ZD01)。
文摘In the phase diagram of the nickel-based superconductor Ba_(1-x)Sr_(x)Ni_(2)As_(2),T_(C) has been found to be enhanced sixfold near the quantum critical point(QCP) x=0.71 compared with the parent compound.However,the mechanism is still under debate.Here,we report a detailed investigation of the superconducting properties near the QCP(x≈0.7) by utilizing scanning tunneling microscopy and spectroscopy.The temperature-dependent superconducting gap and magnetic vortex state were obtained and analyzed in the framework of the Bardeen-Cooper-Schrieffer model.The ideal isotropic s-wave superconducting gap excludes the long-speculated nematic fluctuations while preferring strong electron-phonon coupling as the mechanism for T_(C) enhancement near the QCP.The lower than expected gap ratio of Δ/(k_(B) T_(C)) is rooted in the fact that Ba_(1-x)Sr_(x)Ni_(2)As_(2) falls into the dirty limit with a serious pair breaking effect similar to the parent compound.
文摘The behavior of lattice distortion in spin 1/2 antiferromagnetic XY models with random magnetic modulation is investigated with the consideration of spin–phonon coupling in the adiabatic limit. It is found that lattice distortion relies on the strength of the random modulation. For strong or weak enough spin–phonon couplings, the average lattice distortion may decrease or increase as the random modulation is strengthened. This may be the result of competition between the random magnetic modulation and the spin–phonon coupling.
基金supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials(C2SEPEM)at Lawrence Berkeley National Laboratory(LBNL),which is funded by the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences,Materials Sciences and Engineering Division under Contract No.DE-AC02-05CH11231,as part of the Computational Materials Sciences Program.J.Y.Y.and W.C.were supported by the Singapore National Research Foundation Investigatorship Program under Grant No.NRFI08-2022-0009Advanced codeswere provided by C2SEPEMat LBNL.An award for computer timewas provided by the U.S.DOE’s Innovative and Novel Computational Impact on Theory and Experiment(INCITE)Program+1 种基金Computational resources were provided by Frontier at theOak Ridge LeadershipComputing Facility,which is a DOE Office of Science User Facility supported under Contract No.DEAC05-00OR22725were provided by Frontera at Texas Advanced ComputingCenter at The University of Texas at Austin,which is supported by National Science Foundation under Grant No.OAC-1818253.
文摘The discovery of~80 K superconductivity in nickelate La_(3)Ni_(2)O_(7)under pressure has ignited intense interest.Here,we present a comprehensive first-principles study of the electron-phonon(e-ph)coupling in La_(3)Ni_(2)O_(7)and its implications on the observed superconductivity.Our results conclude that the e-ph coupling is too weak(with a coupling constantλ≲0.5)to account for the high Tc,albeit interesting many-electron correlation effects exist.While Coulomb interactions(via GW self-energy and Hubbard U)enhance the e-ph coupling strength,electron doping(oxygen vacancies)introduces no major changes.Additionally,different structural phases display varying characteristics near the Fermi level,but do not alter the conclusion.The e-ph coupling landscape of La_(3)Ni_(2)O_(7)is intrinsically different from that of infinite-layer nickelates.These findings suggest that a phonon-mediated mechanism is unlikely to be responsible for the observed superconductivity in La_(3)Ni_(2)O_(7),pointing instead to an unconventional nature.
基金Project supported by the National Natural Science Foundation of China(Grant No.51606072)the Fundamental Research Funds for the Central Universities,HUST,China(Grant No.2019kfyRCPY045)。
文摘Exploring the mechanism of interfacial thermal transport and reducing the interfacial thermal resistance are of great importance for thermal management and modulation.Herein,the interfacial thermal resistance between overlapped graphene nanoribbons is largely reduced by adding bonded carbon chains as shown by molecular dynamics simulations.And the analytical model(phonon weak couplings model,PWCM)is utilized to analyze and explain the two-dimensional thermal transport mechanism at the cross-interface.An order of magnitude reduction of the interfacial thermal resistance is found as the graphene nanoribbons are bonded by just one carbon chain.Interestingly,the decreasing rate of the interfacial thermal resistance slows down gradually with the increasing number of carbon chains,which can be explained by the proposed theoretical relationship based on analytical model.Moreover,by the comparison of PWCM and the traditional simplified model,the accuracy of PWCM is demonstrated in the overlapped graphene nanoribbons.This work provides a new way to improve the interfacial thermal transport and reveal the essential mechanism for low-dimensional materials applied in thermal management.
基金supported by the U.S.Department of Energy,Office of Science,under the Office of Advanced Scientific Computing Research and Office of Basic Energy Sciences,through the Scientific Discovery through Advanced Computing(SciDAC)program,including support from the Frameworks,Algorithms and Software Technologies for Mathematics(FASTMath)Institute,the Next-Generation Scientific Software Technologies Program,and the SciDAC Partnership“Traversing the death valley between short and long times in non-equilibrium quantum dynamics”under the Award Numbers DE-SC0022088(Caltech)DE-AC52-07NA27344(LLNL)+2 种基金J.Y.,I.M.and M.B.acknowledge additional support by the Liquid Sunlight Alliance,which is supported by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences,Fuels from Sunlight Hub under Award Number DE-SC0021266For the development of the interface between PERTURBO and SUNDIALS,J.Y.and M.B.were supported by the National Science Foundation under Grant No.OAC-2209262.This work was performed in part under the auspices of the U.S.Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.LLNL-JRNL-2001089This research used resources of the National Energy Research Scientific Computing Center(NERSC),a U.S.Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory,operated under Contract No.DE-AC02-05CH11231.
文摘Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials.The real-time Boltzmann equation(rt-BTE),used in conjunction with accurate interactions computed from first principles,has enabled reliable predictions of coupled electron and lattice dynamics.However,the timescales and system sizes accessible with this approach are still limited,with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals.As a result,only a few examples of these calculations exist,mainly for two-dimensional(2D)materials.Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons.Relative to conventional(non-adaptive)time-stepping,our approach achieves a 10x speedup for a target accuracy,or greater accuracy by 3–6 orders of magnitude for the same computational cost,enabling efficient calculations in both 2D and bulk materials.This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to~100 ps,as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials(silicon and gallium arsenide).In addition to improved efficiency,our adaptive method can resolve the characteristic rates of different physical processes,thus naturally bridging different timescales.This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedomin matter.Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials,including driven lattice dynamics with phonons coupled to electrons,spin,and other degrees of freedom.
