钙钛矿电子结构的密度泛函理论研究  

Density Functional Theory Study of Perovskite With Electronic Structure

作　　者：徐明[1] 孙兆林[1,2] 陈永昌[1,2] 王凌涛[1] 宋丽娟[1] 

机构地区：[1]辽宁石油化工大学辽宁省石油化工重点实验室,辽宁抚顺113001 [2]兰州大学化学化工学院,甘肃兰州730000

出　　处：《石油化工高等学校学报》2011年第2期40-46,46,共7页Journal of Petrochemical Universities

基　　金：辽宁省教育厅资助项目(2009T061)

摘　　要：应用密度泛函理论(DFT)计算方法,优化了K2Ti2O5的稳定几何构型,并计算了此钙钛矿体系的能带结构和态密度等基态物理性质。结果表明,K2Ti2O5属于间接绝缘体氧化物,其理论带隙宽度为2.6 eV。Ti原子处于氧原子的中心,其d轨道分裂为能量较高的eg和能量较低的t2g轨道,各轨道都靠近费米能级变为占据或半占据状态,而这对Ti原子的催化性能起着重要作用。分析了K2Ti2O5各个轨道电子转移的情况,为合成K2Ti2O5催化剂提供了一定的理论指导。Density functional theory（DFT） calculations were carried out for the stability optimization of K2Ti2O5.Band structure and density states with other ground states physical properties of the perovskite system were calculated.The results show that K2Ti2O5 is indirect insulator oxides and the theoretical band gap width is 2.6 eV.Ti atom is in the center of the oxygen atom,the d orbital splits for the higher energy eg orbit and the lower energy t2g orbit,the orbits are close to the Fermi level becomes occupied or semi-occupied state,which plays an important role for Ti atoms with the catalytic Performance.Analysed each orbit of K2Ti2O5 with electron transfer order to the synthesis of K2Ti2O5 provides some theoretical guidance.

关 键 词：密度泛函理论 钙钛矿 催化 态密度 

分 类 号：O643.36[理学—物理化学]