桂林电子科技大学学报2013，Vol.33Issue(4)：339-344,6.
Sb掺杂LiBiO3电子结构的第一性原理计算
First-principles calculations for electronic structure of Sb-doped LiBiO3
摘要
Abstract
Abstraet:Electronic structure of Sb-doped LiBiO3 has been investigated by performing first-principles calculations within the framework of density functional theory (DFT) on band structure,density of state,electron localization function and Bader charge in order to explore appropriate photocatalytic material in theory.The calculated results show that the orthorhombic LiBiO3 with space group Pccn is a direct semiconductor with a DFT band gap of 0.23 eV.The calculated band gap based on HSE functional is about 1.18 eV,which is close to the experimental value.With the content of Sbis increased,the calculated band gap is enlarged gradually and the stronger Sb-O bonding interaction occurs in the Sb-doped system compared with pure LiBiO3,which improves the photocatalytic property of LiBi1-x Sbx O3.关键词
LiBiO3/第一性原理计算/Sb掺杂/光催化性能Key words
LiBiO3/ first-principles calculation/ Sb-doped/ photocatalytic property分类
数理科学引用本文复制引用
韦帅,胡朝浩,钟燕,陈冉,吕丰正,周怀营..Sb掺杂LiBiO3电子结构的第一性原理计算[J].桂林电子科技大学学报,2013,33(4):339-344,6.基金项目
国家自然科学基金(11164005,50901023) （11164005,50901023）
广西自然科学基金(2010GXNSFD013009,2012GXNSFGA060002) （2010GXNSFD013009,2012GXNSFGA060002）
