OⅠ空位BaZrO_3晶体的第一性原理研究

First-principles study of the OⅠ vacancy in BaZrO_3

利用第一性原理对BaZrO3块材的OⅠ空位进行研究.结果表明:由于存在OⅠ空位,O原子2p轨道电子与Ba原子4d轨道电子具有强烈的杂化,造成O原子向氧空位弛豫而Ba原子远离氧空位,从而形成四方晶体的有序结构.通过对布居数、态密度和能带进行分析,证明OⅠ空位使BaZrO3晶体具有铁电性.

The results of calculations of the OⅠ in BaZrO3 using first-principles are presented and discussed.Because of OⅠ,O 2p and Ba 4d electrons have a strong hybrid,which result in relaxation of O atoms to the oxygen vacancies,while leaving of the Ba atoms from the oxygen vacancy,and an orderly crystal structure of the tetragonal forms.Therefore,by analyzing population,density of states and band structure,the fact that OⅠ can causes BaZrO3 crystals ferroelectric is confirmed.