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
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
收藏
页码:577 / 580
页数:4
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