Theory of the ternary layered system Ti-Al-N

被引：63

作者：

Holm, B

Ahuja, R

Li, S

Johansson, B

机构：

[1] Univ Tokyo, Inst Solid State Phys, Chiba 2778581, Japan

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

[3] Univ Uppsala, Dept Phys, Borje Johansson Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[4] Royal Inst Technol, Dept Mat Sci & Engn, S-10044 Stockholm, Sweden

来源：

JOURNAL OF APPLIED PHYSICS | 2002年 / 91卷 / 12期

关键词：

D O I：

10.1063/1.1476076

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We present calculations on the physical properties of Ti4AlN3 obtained from first principles, as well as some general observations concerning this group of materials. We further report mechanical data obtained through numerical simulations for some representative phases, and elaborate on the issue of high pressure stability. By examining the density of states of Ti4AlN3, we conclude that it is a semimetal, and we predict an opening up of the band gap around the Fermi level with increasing pressure. (C) 2002 American Institute of Physics.

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页码：9874 / 9877

页数：4

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