Phase stability and electronic structures of stoichiometric tantalum mononitrides

被引：14

作者：

Kim, Tae-Eun ^{[1
]}

Han, Seungwu ^{[1
]}

Son, Won-joon ^{[2
]}

Cho, Eunae ^{[1
]}

Ahn, Hyo-Shin ^{[1
]}

Shin, Seokmin ^{[2
]}

机构：

[1] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea

[2] Seoul Natl Univ, Sch Chem, Seoul 151747, South Korea

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 44卷 / 02期

关键词：

Tantalum nitrides; Stoichiometric phase; Phase stability; Density functional calculation; Structural property; Electronic structure; Jahn-Teller distortion;

D O I：

10.1016/j.commatsci.2008.04.017

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using the density functional methods, we study electronic and structural properties of stoichiometric phases of tantalum mononitride (TaN). The e phase is found to be most stable, closely followed by the theta phase. Interestingly, we find that the cubic delta phase of the stoichiometric TaN undergoes a spontaneous distortion into a tetragonal structure. This is attributed to a Jahn-Teller type distortion that lifts degeneracy at the Fermi level. The electronic structures indicate that the largest carrier density is expected for delta-TaN while theta-TaN is close to a quasi-one-climensional conductor. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：577 / 580

页数：4

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