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

• 来源期刊: 中国物理快报(英文版)
• 年，卷（期）: 2008,（2）
• 页码范围: 552-555
• 页数: 4页
• 语种: 英文

摘要

We calculate structural,electromc 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 60GPa,then increase with the pressure.