TiAl3+和TiAl2+掺杂的YAlO的原子和电子结构的第一性原理计算

First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO.

作者信息

Piskunov Sergei, Gopejenko Aleksejs, Pankratov Vladimir, Isakoviča Inta, Ma Chong-Geng, Brik Mikhail G, Piasecki Michal, Popov Anatoli I

机构信息

Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, Latvia.

College of Sciences & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications, Chongqing 400065, China.

出版信息

Materials (Basel). 2021 Sep 26;14(19):5589. doi: 10.3390/ma14195589.

DOI:10.3390/ma14195589

PMID:34639984

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8509649/

Abstract

In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti and Ti ions substituted for the host Al atom in orthorhombic bulk YAlO crystals. The disordered crystalline structure of YAlO was modelled in a large supercell containing 160 atoms, allowing simulation of a substitutional dopant with a concentration of about 3%. In the case of the Ti-doped YAlO, compensated -center (oxygen vacancy with two trapped electrons) is inserted close to the Ti to make the unit cell neutral. Changes of the interatomic distances and angles between the chemical bonds in the defect-containing lattices were analyzed and quantified. The positions of various defect levels in the host band gap were determined.

摘要

本文采用密度泛函理论结合原子轨道线性组合（LCAO）方法，研究了正交晶系块状YAlO晶体中Ti和Ti离子取代主体Al原子后的原子结构和电子结构。YAlO的无序晶体结构在一个包含160个原子的大超胞中建模，从而能够模拟浓度约为3%的替代掺杂剂。在Ti掺杂的YAlO中，在Ti附近插入补偿中心（带有两个俘获电子的氧空位）以使晶胞呈中性。分析并量化了含缺陷晶格中化学键之间原子间距离和角度的变化。确定了主体带隙中各种缺陷能级的位置。