Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure： an Ab Initio Investigation  

作　　者：张红 唐锦 程新路 

机构地区：[1]School of Physical Science and Technology, Sichuan University, Chengdu 610065 [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065

出　　处：《Chinese Physics Letters》2008年第2期552-555,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 10676025.

摘　　要：We calculate structural, electronic properties and chemical bonding of borate Li4CaB2O6 under high pressure by means of the local density-functional pseudopotential approach. The equilibrium lattice constants, density of states, Mulliken population, bond lengths, bond angles as well as the pressure dependence of the band gap are presented. Analysis of the simulated high pressure band structure suggests that borate Li4CaB2O6 can be used as the semi-conductor optical material. Based on the Mulliken population analysis, it is found that the electron transfer of the Li atom is very different from that of other atoms in the studied range of high pressures. The charge populations of the Li atom decrease with the pressure up to 60 GPa, then increase with the pressure.We calculate structural, electronic properties and chemical bonding of borate Li4CaB2O6 under high pressure by means of the local density-functional pseudopotential approach. The equilibrium lattice constants, density of states, Mulliken population, bond lengths, bond angles as well as the pressure dependence of the band gap are presented. Analysis of the simulated high pressure band structure suggests that borate Li4CaB2O6 can be used as the semi-conductor optical material. Based on the Mulliken population analysis, it is found that the electron transfer of the Li atom is very different from that of other atoms in the studied range of high pressures. The charge populations of the Li atom decrease with the pressure up to 60 GPa, then increase with the pressure.

关 键 词：MOLECULAR WAVE FUNCTIONS NONLINEAR-OPTICAL CRYSTAL POPULATION ANALYSIS LCAO OVERLAP SYSTEMS 

分 类 号：O561[理学—原子与分子物理]