The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results wh...The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results which show that there is no clear indication of strong electron correlations in the electronic properties of Cu pyrites, due to the dominant chalcogen p character rather than d characteristic of Cu at the Fermi level.展开更多
The structural, elastic, and electronic properties of a series of lanthanide hexaborides(Ln B6) have been investigated by performing ab initio calculations based on the density functional theory using the Vienna ab ...The structural, elastic, and electronic properties of a series of lanthanide hexaborides(Ln B6) have been investigated by performing ab initio calculations based on the density functional theory using the Vienna ab initio simulation package.The calculated lattice and elastic constants of Ln B6 are in good agreement with the available experimental data and other theoretical results. The polycrystalline Young's modulus, shear modulus, the ratio of bulk to shear modulus B/G, Poisson's ratios, Zener anisotropy factors, as well as the Debye temperature are calculated, and all of the properties display some regularity with increasing atomic number of lanthanide atoms, whereas anomalies are observed for Eu B6 and Yb B6. In addition, detailed electronic structure calculations are carried out to shed light on the peculiar elastic properties of Ln B6.The total density of states demonstrates the existence of a pseudogap and indicates lower structure stability of Eu B6 and Yb B6 compared with others.展开更多
The structural, electronic and elastic properties of Rb As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in NaaAs, Cu3P and Li3Bi structures, and Rb5As4 in the A5B4 structure) a...The structural, electronic and elastic properties of Rb As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in NaaAs, Cu3P and Li3Bi structures, and Rb5As4 in the A5B4 structure) are investigated with the generalized gradient approximation in tile frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.展开更多
The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods i...The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.展开更多
In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X2O3 (X: Gd, Tb) using the density functional theory within the GGA. The band struc...In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X2O3 (X: Gd, Tb) using the density functional theory within the GGA. The band structure of X2O3 have been calculated along high symmetry directions in the first brillouin zone. The real and imaginary parts of dilectric functions and the other optical responses such as energy-loss function, the effective number of valence electrons and the effective optical dielectric constants of the rare earth sesquioxides (Gd2O3 and Tb2O3) were calculated.展开更多
The potential energy curves (PECs) of the16 lowest electronic states in the representation <sup>2s+1</sup>Λ<sup> (+/-)</sup> of the molecule ScTe have been investigated via ab initio CASSCF an...The potential energy curves (PECs) of the16 lowest electronic states in the representation <sup>2s+1</sup>Λ<sup> (+/-)</sup> of the molecule ScTe have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The permanent dipole moment curves (PDMCs) and the spectroscopic constants such as vibrational harmonic frequency ω<sub>e</sub>, the internuclear distance at equilibrium R<sub>e</sub>, the rotational constant B<sub>e</sub>, and the electronic transition energy T<sub>e</sub> with respect to the ground state have been calculated for the different bound investigated electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 15 electronic states of the ScTe molecule are not yet investigated either experimentally or theoretically, they are investigated in the present work for the first time.展开更多
We investigated the mechanism of crystalline-to-amorphous phase transition(CAPT)for amorphous berlinite(a-AlPO_(4))under high pressure using ab initio constant-pressure techniques.Our results show that the pressure to...We investigated the mechanism of crystalline-to-amorphous phase transition(CAPT)for amorphous berlinite(a-AlPO_(4))under high pressure using ab initio constant-pressure techniques.Our results show that the pressure to the change in phase transition takes place at around 20 GPa,which is inconsistent with the previous results of around 15 GPa.To confirm the feasibility of our model,the calculated X-ray powder diffraction for crystal berlinite is concordant with the standard PDF card.By assessing a full spectrum of properties including atomic structure,bonding characteristics,electron density of states and real-space pair distribution function at each pressure,we reveal the details of phase transition.Importantly,all the information from our present results elucidates that Al-O bonds play an irreplaceable role during the process of phase transition to uncover the structural and electronic properties of berlinite.Overall,our work substantiates that it is essential to utilize a wide range of changes in order to provide a comprehensive understanding on the nature of the CAPT in other inorganic oxides.展开更多
Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential en...Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/-) of the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement.展开更多
Theoretical investigation of the lowest electronic states of ScS molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI (single and double excitations without Davidson correction) calculat...Theoretical investigation of the lowest electronic states of ScS molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI (single and double excitations without Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 10 lowest electronic states. The eigenvalues Ev, the rotational constants Bv, and the centrifugal distortion constants Dv have been calculated for various vibrational levels. The comparison of the present results with the available experimental data in literature shows an overall good agreement. To the best of our knowledge, 6 electronic states of the ScS molecule, between 11600 cm-1 and 15000 cm-1 are not yet observed experimentally and are investigated in the present work for the first time.展开更多
Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calcul...Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 14 lowest electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 13 electronic states of the ScSe molecule are not yet investigated either experimentally or theoretically;they are investigated in the present work for the first time.展开更多
The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potentia...The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.展开更多
We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave sche...We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation and local density approximation GGA + mBJ. We have evaluated the ground state quantities. Also, we have presented the results of the band structure and densities of states. These results are in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound, we have analyzed the thermodynamic properties.展开更多
基金the National Natural Science Foundation of China under grant No.10374076.
文摘The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results which show that there is no clear indication of strong electron correlations in the electronic properties of Cu pyrites, due to the dominant chalcogen p character rather than d characteristic of Cu at the Fermi level.
文摘The structural, elastic, and electronic properties of a series of lanthanide hexaborides(Ln B6) have been investigated by performing ab initio calculations based on the density functional theory using the Vienna ab initio simulation package.The calculated lattice and elastic constants of Ln B6 are in good agreement with the available experimental data and other theoretical results. The polycrystalline Young's modulus, shear modulus, the ratio of bulk to shear modulus B/G, Poisson's ratios, Zener anisotropy factors, as well as the Debye temperature are calculated, and all of the properties display some regularity with increasing atomic number of lanthanide atoms, whereas anomalies are observed for Eu B6 and Yb B6. In addition, detailed electronic structure calculations are carried out to shed light on the peculiar elastic properties of Ln B6.The total density of states demonstrates the existence of a pseudogap and indicates lower structure stability of Eu B6 and Yb B6 compared with others.
文摘The structural, electronic and elastic properties of Rb As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in NaaAs, Cu3P and Li3Bi structures, and Rb5As4 in the A5B4 structure) are investigated with the generalized gradient approximation in tile frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.
文摘The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.
文摘In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X2O3 (X: Gd, Tb) using the density functional theory within the GGA. The band structure of X2O3 have been calculated along high symmetry directions in the first brillouin zone. The real and imaginary parts of dilectric functions and the other optical responses such as energy-loss function, the effective number of valence electrons and the effective optical dielectric constants of the rare earth sesquioxides (Gd2O3 and Tb2O3) were calculated.
文摘The potential energy curves (PECs) of the16 lowest electronic states in the representation <sup>2s+1</sup>Λ<sup> (+/-)</sup> of the molecule ScTe have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The permanent dipole moment curves (PDMCs) and the spectroscopic constants such as vibrational harmonic frequency ω<sub>e</sub>, the internuclear distance at equilibrium R<sub>e</sub>, the rotational constant B<sub>e</sub>, and the electronic transition energy T<sub>e</sub> with respect to the ground state have been calculated for the different bound investigated electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 15 electronic states of the ScTe molecule are not yet investigated either experimentally or theoretically, they are investigated in the present work for the first time.
基金Funded by the Foundation of the State Key Laboratory of Optical Fiber and Cable Manufacture Technology(No.SKLD1602)the Fok Ying-Tong Education Foundation for Young Teachers in the Higher Education Institutions of China(No.161008)+4 种基金the Foundation of the State Key Laboratory of Refractors and Metallurgy(G201605)the Natural Science Fund for Distinguished Young Scholars of Hubei Province(No.2020CFA087)the Basic Research Program of Shenzhen(No.JCYJ20190809120015163)the Overseas Expertise Introduction Project(111 Project)for Discipline Innovation of China(No.B18038)the Research Board of the State Key Laboratory of Silicate Materials for Architectures。
文摘We investigated the mechanism of crystalline-to-amorphous phase transition(CAPT)for amorphous berlinite(a-AlPO_(4))under high pressure using ab initio constant-pressure techniques.Our results show that the pressure to the change in phase transition takes place at around 20 GPa,which is inconsistent with the previous results of around 15 GPa.To confirm the feasibility of our model,the calculated X-ray powder diffraction for crystal berlinite is concordant with the standard PDF card.By assessing a full spectrum of properties including atomic structure,bonding characteristics,electron density of states and real-space pair distribution function at each pressure,we reveal the details of phase transition.Importantly,all the information from our present results elucidates that Al-O bonds play an irreplaceable role during the process of phase transition to uncover the structural and electronic properties of berlinite.Overall,our work substantiates that it is essential to utilize a wide range of changes in order to provide a comprehensive understanding on the nature of the CAPT in other inorganic oxides.
基金Supported by the National Natural Science Foundation of China under Grant No 10564002, the National Key Basic Research and Development Programme of China under Grant No 2002CB211802, and the 0pen Project of Key Laboratory for 0ptoelectronics of Jiangxi Province under Grant No 2004003.
文摘Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/-) of the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement.
文摘Theoretical investigation of the lowest electronic states of ScS molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI (single and double excitations without Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 10 lowest electronic states. The eigenvalues Ev, the rotational constants Bv, and the centrifugal distortion constants Dv have been calculated for various vibrational levels. The comparison of the present results with the available experimental data in literature shows an overall good agreement. To the best of our knowledge, 6 electronic states of the ScS molecule, between 11600 cm-1 and 15000 cm-1 are not yet observed experimentally and are investigated in the present work for the first time.
文摘Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 14 lowest electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 13 electronic states of the ScSe molecule are not yet investigated either experimentally or theoretically;they are investigated in the present work for the first time.
文摘The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.
文摘We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation and local density approximation GGA + mBJ. We have evaluated the ground state quantities. Also, we have presented the results of the band structure and densities of states. These results are in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound, we have analyzed the thermodynamic properties.