LiCaBO_3电子结构的密度泛函理论研究

First-principle studies of the electronic structure in LiCaBO_3

采用密度泛函理论,计算了零压下和200GPa下LiCaBO3的电子性质和化学键.本文给出了LiCaBO3晶体平衡时的晶格常数、能带图、总态密度图、分态密度图、Mulliken布居数和各原子之间的键长.通过分析能带结构图,我们得出零压下LiCaBO3晶体的禁带宽度为5.08eV,在200GPa下的禁带宽度减小到4.07eV.因此,LiCaBO3可以作为半导体光学材料.通过Mulliken布居数分析,我们发现Li原子失去了最外层电子,并且对于整个价带和导带都没有贡献.

Based on the density functional theory（DFT）,electronic properties and chemical bonding of borate LiCaBO3 under 0GPa and 200GPa pressure are calculated.The equilibrium lattice constants,band structures,density of states,Mulliken population and bond lengths are presented.We get the band gap of 5.08eV at 0GPa,which reduces to 4.07eV under 200GPa pressure and this suggests that borate LiCaBO3 can be used as the semiconductor optical material.Based on the Mulliken population analysis,it is found that the Li＋ has no contributions to either valence or conduction bands.