Density Functional Theory Study of Perovskite With Electronic Structure

doi:10.3696/j.issn.1006-396X.2011.02.010

Journal of Petrochemical Universities ›› 2011, Vol. 24 ›› Issue (2): 40-42.DOI: 10.3696/j.issn.1006-396X.2011.02.010

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Density Functional Theory Study of Perovskite With Electronic Structure

1．Liaoning Province Key Laboratory of Petrochemical, Liaoning Shihua University, Fushun Liaoning 113001, P.R. China;

2．Chemistry and Chemical Engineering, Lanzhou University, Lanzhou Gansu 730000, P.R.China

Received:2011-02-21 Revised:2011-04-12 Published:2011-04-25 Online:2011-04-25

钙钛矿电子结构的密度泛函理论研究

徐明¹,孙兆林^1,2,陈永昌^1,2,王凌涛¹,宋丽娟^1*

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

作者简介:徐明(1984 -), 男, 山东潍坊市, 在读硕士
基金资助:
辽宁省教育厅资助项目(2009T061)

Abstract

Abstract:

Density functional theory(DFT) calculations were carried out for the stability optimization of K₂ Ti₂O₅ . Band structure and density states with other ground states physical properties of the perovskite system were calculated. The results show that K₂ Ti₂O₅ 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 eg orbit and the lower energy t2g 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 K₂ Ti₂O₅ with electron transfer order to the synthesis of K₂ Ti₂O₅ provides some theoretical guidance.

Key words:

Density functional theory, , Perovskite, , Catalysis, , State density

摘要： 应用密度泛函理论(DFT)计算方法, 优化了K₂ Ti₂O₅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, K₂ Ti₂O₅ 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K₂ Ti₂O₅ 各个轨道电子转移的情况, 为合成K₂ Ti₂O₅催化剂提供了一定的理论指导。

关键词: 密度泛函理论 , 钙钛矿 , 催化 , 态密度

XU Ming,SUN Zhao-lin,CHEN Yong-chang,et al. Density Functional Theory Study of Perovskite With Electronic Structure[J]. Journal of Petrochemical Universities, 2011, 24(2): 40-42.

徐明,孙兆林,陈永昌. 钙钛矿电子结构的密度泛函理论研究[J]. 石油化工高等学校学报, 2011, 24(2): 40-42.

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Density Functional Theory Study of Perovskite With Electronic Structure

钙钛矿电子结构的密度泛函理论研究

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