Electronic structure of Ti3SiC2

被引：57

作者：

Ahuja, R ^{[1
]}

Eriksson, O

Wills, JM

Johansson, B

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

APPLIED PHYSICS LETTERS | 2000年 / 76卷 / 16期

关键词：

D O I：

10.1063/1.126304

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have investigated the electronic structure of Ti3SiC2 by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method. Our calculated volume is in good agreement (within 4%) with experiment. Also, the calculated values for c/a and positional parameters are in excellent agreement with the experimental data. We have compared the electronic structure of Ti3SiC2 with TiC. Our calculations show that Ti3SiC2 has a chemical bonding similar to the one of TiC, which is predominantly covalent. (C) 2000 American Institute of Physics. [S0003-6951(00)01716-2].

引用

页码：2226 / 2228

页数：3

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