We investigate the electronic structures of FeSe in the presence of different possible orders and spin-orbit coupling （SOC）. It is found that only the ferro-orbital order （FO） and the collinear antiferro-magnetism...We investigate the electronic structures of FeSe in the presence of different possible orders and spin-orbit coupling （SOC）. It is found that only the ferro-orbital order （FO） and the collinear antiferro-magnetism （C-AFM） can simultaneously induce splittings at F and M. Bicollinear antiferro-magnetism （B-AFM） and SOC have very similar band structures on F-M near the Fermi level. The temperature T insensitive splitting at F and the T-dependent splitting at M observed in recent experiments can be explained by the d-wave bond nematic （dBN） order together with SOC. The recent observed Dirac cones and their T-dependence in FeSe thin films can also be well explained by the dBN order together with the band renormMization. Their thickness- and cobalt-doping- dependent behaviors are the consequences of electron doping and reduction of Se height. All these suggest that the nematic order in the FeSe system is the dBN order.展开更多
Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and v...Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.展开更多
The electronic structures and optical properties of the [llO]-oriented Sil-xGex nanowires （NWs） passivated with different functional groups （-H, -F and-OH） are investigated by using first-principles calculations. ...The electronic structures and optical properties of the [llO]-oriented Sil-xGex nanowires （NWs） passivated with different functional groups （-H, -F and-OH） are investigated by using first-principles calculations. The results show that surface passivation influences the characteristics of electronic band structures significantly： the band gap widths and types （direct or indirect） of the Si1-xGe, NWs with different terminators show complex and robust variations, and the effective masses of the electrons in the NWs can be modulated dramatically by the terminators. The study of optical absorption shows that the main peaks of the parallel polarization component of Si1-x Gex NWs passivated with the functional groups exhibit prominent changes both in height and position, and are red-shifted with respect to those of corresponding pure Si NWs, indicating the importance of both the terminators and Ge concentrations. Our results demonstrate that the electronic and optical properties of Si1-xGex NWs can be tuned by utilizing selected functional groups as well as particular Ge concentrations for customizing purposes.展开更多
The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, a...The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction（q-Q） are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF＋, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several A S states of PF and PF＋ are obtained.展开更多
The electronic structure and thermoelectric（TE） properties of PbS_xTe_（1-x）（x = 0.25, 0.5, and 0.75） solid solution have been studied by combining the first-principles calculations and semi-classical Boltzmann t...The electronic structure and thermoelectric（TE） properties of PbS_xTe_（1-x）（x = 0.25, 0.5, and 0.75） solid solution have been studied by combining the first-principles calculations and semi-classical Boltzmann theory. The special quasirandom structure（SQS） method is used to model the solid solutions of PbS_xTe_（1-x）, which can produce reasonable electronic structures with respect to experimental results. The maximum zT value can reach 1.67 for p-type PbS0.75Te0.25 and 1.30 for PbS0.5Te0.5 at 800 K, respectively. The performance of p-type PbS_xTe_（1-x） is superior to the n-type ones, mainly attributed to the higher effective mass of the carriers. The z T values for PbS_xTe_（1-x） solid solutions are higher than that of pure Pb Te and Pb S, in which the combination of low thermal conductivity and high power factor play important roles.展开更多
We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe ...We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.展开更多
Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an ef...Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs.In this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not coplanar.The C_(18) ring still exhibits alternating long and short bonds.The charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.展开更多
The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-3...The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.展开更多
The phase diagram of HfO_2–TiO_2 system shows that when Ti content is less than 33.0 mol%, HfO_2–TiO_2 system is monoclinic; when Ti content increases from 33.0 mol% to 52.0 mol%, it is orthorhombic; when Ti content...The phase diagram of HfO_2–TiO_2 system shows that when Ti content is less than 33.0 mol%, HfO_2–TiO_2 system is monoclinic; when Ti content increases from 33.0 mol% to 52.0 mol%, it is orthorhombic; when Ti content reaches more than 52.0 mol%, it presents rutile phase. So, we choose the three phases of HfO_2–TiO_2 alloys with different Ti content values. The electronic structures and optical properties of monoclinic, orthorhombic and rutile phases of HfO_2–TiO_2 alloys are obtained by the first-principles generalized gradient approximation（GGA） ＋U approach, and the effects of Ti content and crystal structure on the electronic structures and optical properties of HfO_2–TiO_2 alloys are investigated. By introducing the Coulomb interactions of 5 d orbitals on Hf atom（U_1~d）, those of 3 d orbitals on Ti atom（U_2~d）, and those of 2 p orbitals on O atom（Up） simultaneously, we can improve the calculation values of the band gaps, where U_1~d, U_2~d, and Up values are 8.0 eV, 7.0 eV, and 6.0 eV for both the monoclinic phase and orthorhombic phase, and 8.0 eV, 7.0 eV, and 3.5 eV for the rutile phase. The electronic structures and optical properties of the HfO_2–TiO_2 alloys calculated by GGA ＋U_1~d（U_1~d= 8.0 eV） ＋U_2~d（U_2~d= 7.0 eV） ＋U^p（U^p= 6.0 eV or 3.5 eV） are compared with available experimental results.展开更多
The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional t...The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all the hydrides were stable in the ferromagnetic state. The calculated lattice parameters were in good agreement with the experimental results. The bulk modulus decreased with the increase in the hydrogen content for these hydrides. The electronic structure revealed that di-hydrides were metallic whereas trihydrides were half metallic at zero pressure. A pressure-induced structural phase transition from cubic to hexagonal phase was predicted in these hydrides. The computed elastic constants indicated that these hydrides were mechanically stable at zero pressure. The calculated Debye temperature values were in good agreement with experimental and other theoretical results. A half metallic to metallic transition was also observed in REH3 under high pressure. Ferromagnetism was quenched in these hydrides at high pressures.展开更多
The InGaAs/InAIAs/InP high electron mobility transistor （HEM：F） structures with lattice-matched and pseudo- morphic channels are grown by gas source molecular beam epitaxy. Effects of Si ^-doping condition and grow...The InGaAs/InAIAs/InP high electron mobility transistor （HEM：F） structures with lattice-matched and pseudo- morphic channels are grown by gas source molecular beam epitaxy. Effects of Si ^-doping condition and growth interruption on the electrical properties are investigated by changing the Si-cell temperature, doping time and growth process. It is found that the optimal Si ^-doping concentration （Nd） is about 5.0 x 1012 cm-2 and the use of growth interruption has a dramatic effect on the improvement of electrical properties. The material structure and crystal interface are analyzed by secondary ion mass spectroscopy and high resolution transmission elec- tron microscopy. An InGaAs/InAiAs/InP HEMT device with a gate length of lOOnm is fabricated. The device presents good pinch-off characteristics and the kink-effect of the device is trifling. In addition, the device exhibits fT = 249 GHa and fmax 〉 400 GHz.展开更多
In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe （klockmannite） using density functional theory. The studies in ...In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe （klockmannite） using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states （DOSs） are related to the local density approximation （LDA） functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×1022 hole/cm3. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between （001） planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.展开更多
In the present paper, the electronic band structure, density of states （DOS）, and projected density of states （PDOS） analysis of thiocarbamide hydrochloride are reported. Calculations of the electronic properties ...In the present paper, the electronic band structure, density of states （DOS）, and projected density of states （PDOS） analysis of thiocarbamide hydrochloride are reported. Calculations of the electronic properties have been carried out on the basis of fully self-consistent pseudopotential method using DFT. The results show that near the Fermi level, more prominent densities of states are seen between -8 eV and -6 eV in the valence band mainly due to the Cl-3p, N-2p and S-3p orbitals.展开更多
The structural, electronic, and magnetic properties of ConO （n = 2- 10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The re...The structural, electronic, and magnetic properties of ConO （n = 2- 10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on ConO （n = 2-10） clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state ConO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.展开更多
We study the adsorption of zigzag graphene nanoribbons （GNRs） on Si（001） substrates using the first-principles density functional theory, exploring the effects of the interface interaction on the structurM and ele...We study the adsorption of zigzag graphene nanoribbons （GNRs） on Si（001） substrates using the first-principles density functional theory, exploring the effects of the interface interaction on the structurM and electronic prop- erties of both GNRs and the substrate. By comparing the adsorption structures predicted by the local density approximation, the generalized gradient approximation, and the DFT-D2 approach, we confirm that both edge and inner C atoms of GNRs can form covalent bonds with the substrate. The GNR/substrate interaction destroys the antiferromagnetic coupling of the edge states in GNB.s. The charge transfer from the substrate to GNRs exhibits a complicated pattern and is mainly localized near the C-Si bonds. We also observe a strong perturbation of the surface states and a surface reconstruction transition induced by the GNR adsorption.展开更多
We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found b...We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory（DFT） using LSDA, LSDA ＋U, and LSDA ＋ MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in（1×1 × 2）,（1 × 2 × 2）, and（2 × 2×2） supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.展开更多
Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4（M = B, Al, Ga） for five different crystal structures, nam...Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4（M = B, Al, Ga） for five different crystal structures, namely hexagonal（P63mc）, tetragonal（P42/nmc）, tetragonal（P421c）, orthorhombic（Pnma） and monoclinic（P21/c）. Among the considered structures, tetragonal（P421c） phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal（P421c） to monoclinic（P21/c） phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure.展开更多
The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te...The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.展开更多
The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improv...The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.展开更多
By using LDA＋U approach based on the density functional theory, the structural stability of I41/amd VO2 is investigated. According to the phonon dispersion and stability criteria, the I41/amd is suggested to be anoth...By using LDA＋U approach based on the density functional theory, the structural stability of I41/amd VO2 is investigated. According to the phonon dispersion and stability criteria, the I41/amd is suggested to be another possible and stable structure for the VO2. Lattice parameters of the I41/amd VO2 are determined by geometry optimization. The energy band structure shows that the I41/amd VO2 should be a metal. Furthermore, the upper valence band has dominant 2p-orbital characters, but the lower conduction band shows distinctive 3d-orbital characters. Obvious hybridization between the O-2p and V-3d orbitals is observed.展开更多
基金Supported by the National Basic Research Program of China under Grant Nos 2012CV821400 and 2010CB922904the National Science Foundation of China under Grant Nos NSFC-1190024,11175248 and 11104339the Strategic Priority Research Program of Chinese Academy of Sciences under Grant No XDB07000000
文摘We investigate the electronic structures of FeSe in the presence of different possible orders and spin-orbit coupling （SOC）. It is found that only the ferro-orbital order （FO） and the collinear antiferro-magnetism （C-AFM） can simultaneously induce splittings at F and M. Bicollinear antiferro-magnetism （B-AFM） and SOC have very similar band structures on F-M near the Fermi level. The temperature T insensitive splitting at F and the T-dependent splitting at M observed in recent experiments can be explained by the d-wave bond nematic （dBN） order together with SOC. The recent observed Dirac cones and their T-dependence in FeSe thin films can also be well explained by the dBN order together with the band renormMization. Their thickness- and cobalt-doping- dependent behaviors are the consequences of electron doping and reduction of Se height. All these suggest that the nematic order in the FeSe system is the dBN order.
基金supported by the Major Project for the Integration of ScienceEducation and Industry (Grant No.2025ZDZX02)。
文摘Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.
基金Supported by the National Natural Science Foundation of China under Grant No 11004142the Program for New Century Excellent Talents in University under Grant No 11-035the Project Sponsored by the Scientific Research Foundation for ROCS of the Ministry of Education of China
文摘The electronic structures and optical properties of the [llO]-oriented Sil-xGex nanowires （NWs） passivated with different functional groups （-H, -F and-OH） are investigated by using first-principles calculations. The results show that surface passivation influences the characteristics of electronic band structures significantly： the band gap widths and types （direct or indirect） of the Si1-xGe, NWs with different terminators show complex and robust variations, and the effective masses of the electrons in the NWs can be modulated dramatically by the terminators. The study of optical absorption shows that the main peaks of the parallel polarization component of Si1-x Gex NWs passivated with the functional groups exhibit prominent changes both in height and position, and are red-shifted with respect to those of corresponding pure Si NWs, indicating the importance of both the terminators and Ge concentrations. Our results demonstrate that the electronic and optical properties of Si1-xGex NWs can be tuned by utilizing selected functional groups as well as particular Ge concentrations for customizing purposes.
基金Supported by the National Natural Science Foundation of China under Grant No 11404180the Natural Science Foundation of Heilongjiang Province under Grant Nos F201335,A2015010,and A2015011the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province under Grant No LBH-Q14159
文摘The electronic structures of PF and PF＋ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction（q-Q） are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF＋, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several A S states of PF and PF＋ are obtained.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11647010 and 11704020)the Higher Education and High-quality and World-class Universities(Grant No.PY201611)the Fund for Disciplines Construction from Beijing University of Chemical Technology(Grant No.XK1702)
文摘The electronic structure and thermoelectric（TE） properties of PbS_xTe_（1-x）（x = 0.25, 0.5, and 0.75） solid solution have been studied by combining the first-principles calculations and semi-classical Boltzmann theory. The special quasirandom structure（SQS） method is used to model the solid solutions of PbS_xTe_（1-x）, which can produce reasonable electronic structures with respect to experimental results. The maximum zT value can reach 1.67 for p-type PbS0.75Te0.25 and 1.30 for PbS0.5Te0.5 at 800 K, respectively. The performance of p-type PbS_xTe_（1-x） is superior to the n-type ones, mainly attributed to the higher effective mass of the carriers. The z T values for PbS_xTe_（1-x） solid solutions are higher than that of pure Pb Te and Pb S, in which the combination of low thermal conductivity and high power factor play important roles.
基金Supported by the New Century Excellent Talents in University in Ministry of Education of China under Grant No NCET-09-0867
文摘We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.
基金Project supported by the Natural Science Foundation of Anhui Province(Grant No.1908085MA12)the National Natural Science Foundation of China(Grant No.21703222)。
文摘Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs.In this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not coplanar.The C_(18) ring still exhibits alternating long and short bonds.The charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304167 and 51374132)the Postdoctoral Science Foundation of China(Grant No.20110491317)+1 种基金the Young Core Instructor Foundation of Henan Province,China(Grant No.2012GGJS-152)the Natural Science Foundation of Henan Province,China(Grant Nos.132300410209 and 132300410290)
文摘The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11672087,11502058,and 11402252)
文摘The phase diagram of HfO_2–TiO_2 system shows that when Ti content is less than 33.0 mol%, HfO_2–TiO_2 system is monoclinic; when Ti content increases from 33.0 mol% to 52.0 mol%, it is orthorhombic; when Ti content reaches more than 52.0 mol%, it presents rutile phase. So, we choose the three phases of HfO_2–TiO_2 alloys with different Ti content values. The electronic structures and optical properties of monoclinic, orthorhombic and rutile phases of HfO_2–TiO_2 alloys are obtained by the first-principles generalized gradient approximation（GGA） ＋U approach, and the effects of Ti content and crystal structure on the electronic structures and optical properties of HfO_2–TiO_2 alloys are investigated. By introducing the Coulomb interactions of 5 d orbitals on Hf atom（U_1~d）, those of 3 d orbitals on Ti atom（U_2~d）, and those of 2 p orbitals on O atom（Up） simultaneously, we can improve the calculation values of the band gaps, where U_1~d, U_2~d, and Up values are 8.0 eV, 7.0 eV, and 6.0 eV for both the monoclinic phase and orthorhombic phase, and 8.0 eV, 7.0 eV, and 3.5 eV for the rutile phase. The electronic structures and optical properties of the HfO_2–TiO_2 alloys calculated by GGA ＋U_1~d（U_1~d= 8.0 eV） ＋U_2~d（U_2~d= 7.0 eV） ＋U^p（U^p= 6.0 eV or 3.5 eV） are compared with available experimental results.
文摘The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all the hydrides were stable in the ferromagnetic state. The calculated lattice parameters were in good agreement with the experimental results. The bulk modulus decreased with the increase in the hydrogen content for these hydrides. The electronic structure revealed that di-hydrides were metallic whereas trihydrides were half metallic at zero pressure. A pressure-induced structural phase transition from cubic to hexagonal phase was predicted in these hydrides. The computed elastic constants indicated that these hydrides were mechanically stable at zero pressure. The calculated Debye temperature values were in good agreement with experimental and other theoretical results. A half metallic to metallic transition was also observed in REH3 under high pressure. Ferromagnetism was quenched in these hydrides at high pressures.
基金Supported by the National Natural Science Foundation of China under Grant No 61434006
文摘The InGaAs/InAIAs/InP high electron mobility transistor （HEM：F） structures with lattice-matched and pseudo- morphic channels are grown by gas source molecular beam epitaxy. Effects of Si ^-doping condition and growth interruption on the electrical properties are investigated by changing the Si-cell temperature, doping time and growth process. It is found that the optimal Si ^-doping concentration （Nd） is about 5.0 x 1012 cm-2 and the use of growth interruption has a dramatic effect on the improvement of electrical properties. The material structure and crystal interface are analyzed by secondary ion mass spectroscopy and high resolution transmission elec- tron microscopy. An InGaAs/InAiAs/InP HEMT device with a gate length of lOOnm is fabricated. The device presents good pinch-off characteristics and the kink-effect of the device is trifling. In addition, the device exhibits fT = 249 GHa and fmax 〉 400 GHz.
基金performed based on research project number 2054361 in the University of Isfahan (UI), Isfahan, Iran
文摘In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe （klockmannite） using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states （DOSs） are related to the local density approximation （LDA） functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×1022 hole/cm3. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between （001） planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy.
基金supported by the National Natural Science Foundation of China and the Chinese Academy of Engineering Physics (No. 10676025 (NSAF))
文摘In the present paper, the electronic band structure, density of states （DOS）, and projected density of states （PDOS） analysis of thiocarbamide hydrochloride are reported. Calculations of the electronic properties have been carried out on the basis of fully self-consistent pseudopotential method using DFT. The results show that near the Fermi level, more prominent densities of states are seen between -8 eV and -6 eV in the valence band mainly due to the Cl-3p, N-2p and S-3p orbitals.
基金supported by the National Natural Science Foundation of China(No.21301112)the Ph.D.Program Foundation of Ministry of China(No.20131404120001)
文摘The structural, electronic, and magnetic properties of ConO （n = 2- 10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on ConO （n = 2-10） clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state ConO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.
基金Supported by the National Natural Science Foundation of China under Grant No 11204296the National Basic Research Program of China under Grant No 2013CB933304
文摘We study the adsorption of zigzag graphene nanoribbons （GNRs） on Si（001） substrates using the first-principles density functional theory, exploring the effects of the interface interaction on the structurM and electronic prop- erties of both GNRs and the substrate. By comparing the adsorption structures predicted by the local density approximation, the generalized gradient approximation, and the DFT-D2 approach, we confirm that both edge and inner C atoms of GNRs can form covalent bonds with the substrate. The GNR/substrate interaction destroys the antiferromagnetic coupling of the edge states in GNB.s. The charge transfer from the substrate to GNRs exhibits a complicated pattern and is mainly localized near the C-Si bonds. We also observe a strong perturbation of the surface states and a surface reconstruction transition induced by the GNR adsorption.
文摘We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory（DFT） using LSDA, LSDA ＋U, and LSDA ＋ MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in（1×1 × 2）,（1 × 2 × 2）, and（2 × 2×2） supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.
文摘Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4（M = B, Al, Ga） for five different crystal structures, namely hexagonal（P63mc）, tetragonal（P42/nmc）, tetragonal（P421c）, orthorhombic（Pnma） and monoclinic（P21/c）. Among the considered structures, tetragonal（P421c） phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal（P421c） to monoclinic（P21/c） phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure.
基金supported by the Open Fund of State Key Laboratory of Information Photonics and Optical Communications(Beijing University of Posts and Telecommunications,China,No.2012LF1003)the Research Foundation of Education Bureau of Sichuan Province(No.16ZA0316)
文摘The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.
文摘The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.
基金supported by the Science and Technology Plans of Tianjin(No.15PTSYJC00250)
文摘By using LDA＋U approach based on the density functional theory, the structural stability of I41/amd VO2 is investigated. According to the phonon dispersion and stability criteria, the I41/amd is suggested to be another possible and stable structure for the VO2. Lattice parameters of the I41/amd VO2 are determined by geometry optimization. The energy band structure shows that the I41/amd VO2 should be a metal. Furthermore, the upper valence band has dominant 2p-orbital characters, but the lower conduction band shows distinctive 3d-orbital characters. Obvious hybridization between the O-2p and V-3d orbitals is observed.
