A recently developed embedded cluster scheme is applied to study the coverage dependence of charge transfer between Cs and the(001)surface of all 5d transition,metalsj which agrees with the jellium-slab model calculat...A recently developed embedded cluster scheme is applied to study the coverage dependence of charge transfer between Cs and the(001)surface of all 5d transition,metalsj which agrees with the jellium-slab model calculation given by the first principle band method.The correlation between the initial drop of work function during cesiation caused by this charge transfer and the unfilled d band of the substrates is revealed.展开更多
Empirical linear combination of atomic orbitals(LCAO)calculations are performed to investigate the electronic structure of Sb_(2)Se_(3),Sb_(2)Te_(3),In_(2)Se_(3) and In_(2)Te_(3).The bands of bonding p states are over...Empirical linear combination of atomic orbitals(LCAO)calculations are performed to investigate the electronic structure of Sb_(2)Se_(3),Sb_(2)Te_(3),In_(2)Se_(3) and In_(2)Te_(3).The bands of bonding p states are overlapped with the bands of lone pair states in these materials.The absorption edges of these materials correspond to indirect gap,and the calculation agrees with experimental values.展开更多
The band structure and pressure(at T=0)as functions of compression V_(0)/V have been calculated for copper in terms of Augmented Spherical Wave(ASW)method.The calculation covered the V_(0)/V values from 1 up to 10.The...The band structure and pressure(at T=0)as functions of compression V_(0)/V have been calculated for copper in terms of Augmented Spherical Wave(ASW)method.The calculation covered the V_(0)/V values from 1 up to 10.The results illustrate that ASW method is at least as accurate as other standard methods in this field.展开更多
The electronic structure and the electric dipole matrix elements of(B_(3)O_(6))^(-3) cluster are calculated by multiple scattering X_(α)(MSX_(α))method.The ultraviolet absorption of β-BaB_(2)O_(4) crystal is determ...The electronic structure and the electric dipole matrix elements of(B_(3)O_(6))^(-3) cluster are calculated by multiple scattering X_(α)(MSX_(α))method.The ultraviolet absorption of β-BaB_(2)O_(4) crystal is determined from the above calculation,and the absorption edge(about 2000Å)thus estimated is in good agreement with the experimental measurement.展开更多
文摘A recently developed embedded cluster scheme is applied to study the coverage dependence of charge transfer between Cs and the(001)surface of all 5d transition,metalsj which agrees with the jellium-slab model calculation given by the first principle band method.The correlation between the initial drop of work function during cesiation caused by this charge transfer and the unfilled d band of the substrates is revealed.
文摘Empirical linear combination of atomic orbitals(LCAO)calculations are performed to investigate the electronic structure of Sb_(2)Se_(3),Sb_(2)Te_(3),In_(2)Se_(3) and In_(2)Te_(3).The bands of bonding p states are overlapped with the bands of lone pair states in these materials.The absorption edges of these materials correspond to indirect gap,and the calculation agrees with experimental values.
文摘The band structure and pressure(at T=0)as functions of compression V_(0)/V have been calculated for copper in terms of Augmented Spherical Wave(ASW)method.The calculation covered the V_(0)/V values from 1 up to 10.The results illustrate that ASW method is at least as accurate as other standard methods in this field.
文摘The electronic structure and the electric dipole matrix elements of(B_(3)O_(6))^(-3) cluster are calculated by multiple scattering X_(α)(MSX_(α))method.The ultraviolet absorption of β-BaB_(2)O_(4) crystal is determined from the above calculation,and the absorption edge(about 2000Å)thus estimated is in good agreement with the experimental measurement.
