First principles study of vacancies and Al substitutional impurities in δ-TiN

被引：13
|
作者：
Carara, S. S.
Thesing, L. A.
Piquini, P. [1 ]
机构：
[1] Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil
[2] Univ Fed Minas Gerais, Dept Fis, ICEx, BR-30123970 Belo Horizonte, MG, Brazil
来源：
THIN SOLID FILMS | 2006年 / 515卷 / 04期
关键词：
titanium nitride; vacancies; impurities;
D O I：
10.1016/j.tsf.2006.03.028
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The vacancies and aluminum substitutional impurities in the delta phase of titanium nitride have been studied through first principles spin polarized density functional theory calculations. Final structures and atomic charges are described and analyzed. The calculated formation energies show that N vacancies are probable to occur in Ti rich environments, while Ti vacancies and Al substitutional impurities appear at N rich conditions. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：2730 / 2733
页数：4
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