Surface Electronic Structure of SrTiO 3 Studied by the DV-Xα Cluster Method
Surface Electronic Structure of SrTiO 3 Studied by the DV-Xα Cluster Method
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DV-Xα团簇法研究SrTiO 3 表面电子结构
DOI：
10.1143/jpsj.48.200
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发表时间：
1980
影响因子：
1.7
通讯作者：
H. Adachi
中科院分区：
文献类型：
--
作者：
M. Tsukada;C. Satoko;H. Adachi
用DV-Xα团簇方法研究了SrTiO 3（100）表面的电子结构.第一性原理计算表明，在该表面上不存在本征深表面态。另一方面，提出了三种浅表面态的可能性：A）来自表面Ti的类xz，yz d轨道的浅表面态，B）来自表面Ti的类3 z2-r2 d轨道与4pz，4s轨道的混合浅表面态，C）与表面O2 p轨道有关的浅表面态。计算了表面和体相氧空位引起的局域电子态的能量和性质，并与最近的UPS和ELS实验进行了比较。
The electronic structure of SrTiO 3 (100) surface is investigated by the DV-Xα cluster method. It is demonstrated by the first principle, calculations that the intrinsic deep surface states do not exist on this surface. On the other hand the possibility of the three types of shallow surface states is suggested; A) those derived from x z , y z like d orbitals of surface Ti, B) those coming from 3 z 2 - r 2 like d orbital admixed with 4 p z , 4 s orbitals of surface Ti, and C) those associated with the surface O 2 p orbitals. The energy and properties of the localized electronic states induced by surface and bulk oxygen vacancies are calculated and compared with recent UPS and ELS experiments.