Energetics of alkaline-earth metal silicides calculated using a first-principle pseudopotential method

被引：92

作者：

Imai, Y ^{[1
]}

Watanabe, A ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, AIST Tsukuba Cent 5, Tsukuba, Ibaraki 3058565, Japan

来源：

INTERMETALLICS | 2002年 / 10卷 / 04期

关键词：

silicides; various; electronic structure; calculation;

D O I：

10.1016/S0966-9795(02)00003-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The variations of total energies of the following alkaline-earth metal silicides with the cell volumes have been calculated; Mg2Si, Ca2Si, CaSi, CaSi2, Sr2Si, SrSi, SrSi2, BaSi, and BaSi2. The structural change of the alkaline-earth metal disilicides with the promotion to the heavier elements could be relatively well explained though the predicted lattice constants of the equilibrium phases were a bit smaller and the estimated energies of formation of silicides were about 40-60% of the actual measured values. The semiconducting behavior Of Mg2Si, Ca2Si, Sr2Si, and BaSi2 could be predicted. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：333 / 341

页数：9

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