四川大学学报（自然科学版）2008，Vol.45Issue(6)：1441-1444,4.
硼酸盐晶体Li4CaB2O6的从头计算研究
Ab intio calculation of borate Li4CaB2O6 crystal
摘要
Abstract
The present work employs the total-energy psudopotential technique within the framework of the density-functional theory with both the local-density approximation (LDA) and the generalized gredu approximation (GGA) for the exchange-correlation so as to calculate the structural and electronic properties and Mulliken population analysis of Li4CaB2O6 in the orthorhombic structure. The results are in agreement with the available experimental data. By analyzing the electronic band structure, polycrystalline Li4CaB2O6 can be used as semi-conductor optical material.关键词
结构特性/能带/Mulliken布居数Key words
structural properties, band gap, Mulliken population分类
数理科学引用本文复制引用
唐锦,张红,程新路..硼酸盐晶体Li4CaB2O6的从头计算研究[J].四川大学学报（自然科学版）,2008,45(6):1441-1444,4.基金项目
国家自然科学基金(10676025) （10676025）
