Ab initio calculations of doping mechanisms in SrTiO3

被引：20

作者：

Astala, RK ^{[1
]}

Bristowe, PD ^{[1
]}

机构：

[1] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2004年 / 12卷 / 01期

关键词：

D O I：

10.1088/0965-0393/12/1/008

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A density functional plane-wave pseudopotential method is used to study the formation energy of a number of acceptor- and donor-type defects in SrTiO3 as a function of oxidizing atmosphere and doping levels in the bulk crystal. Of the three donor defects (V-O, Nb-Ti and Al-Sr) and two acceptor defects (Na-Sr and Al-Ti) considered in this study, Nb-Ti and Na-Sr impurities are predicted to have the largest effect on electrical conductivity. The Al impurity is amphoteric and Al-Ti and Al-Sr can compensate one another. However, the relative abundance of Al-Ti and Al-Sr is found to depend on the oxidizing conditions. In a highly oxidizing environment Al-Ti is preferred, resulting in p-type material. Therefore, the Al self-compensation mechanism is predicted to be less effective in conditions where the oxygen partial pressure is high.

引用

页码：79 / 90

页数：12

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