First-principles study of defect properties in tetragonal BaTiO3

被引：6

作者：

Liu Bai-Nian

Ma Ying ^{[1
]}

Zhou Yi-Chun

机构：

[1] Xiangtan Univ, Fac Mat Optoelect & Phys, Xiangtan 411105, Peoples R China

来源：

ACTA PHYSICA SINICA | 2010年 / 59卷 / 05期

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

defect; first-principles; BaTiO3; FERROELECTRIC TRANSITION BEHAVIOR; AB-INITIO; COMPUTER-SIMULATION; COMPREHENSIVE LINKAGE; ELECTRONIC-STRUCTURE; PHASE-EQUILIBRIA; ENERGY; DIELECTRICS; VACANCY; PHYSICS;

D O I：

10.7498/aps.59.3377

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on density functional first principles method, the defect properties in tetragonal BaTiO3 have been studied. The results showed that the formation energies of neutral Ti vacancy and partial Schottky defect 2V(Ti)(3-) + 3V(0)(2+) are the lowest under oxygen-rich condition; while under reducing condition oxygen vacancy becomes the primary defect. The calculated full Schottky formation energy is higher than that obtained in the cubic phase, which may be the result of the strong hybridization between the Ti-O bonds. The hybridization is also responsible for the Frenkel formation energy of Ti. The defect-interactions are important when dealing with Schottky defects.

引用

页码：3377 / 3383

页数：7

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