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

共 27 条

[21] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[22] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS [J].

PAYNE, MC ;

TETER, MP ;

ALLAN, DC ;

ARIAS, TA ;

JOANNOPOULOS, JD .

REVIEWS OF MODERN PHYSICS, 1992, 64 (04) :1045-1097

[23] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687

[24]

Slater J. C., 1972, Symmetry and Energy Bands in Crystals

[25] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].

VANDERBILT, D .

PHYSICAL REVIEW B, 1990, 41 (11) :7892-7895

[26]

Villars P., 1988, PEARSONS HDB CRYSTAL

[27]

Wells AF, 1984, STRUCTURAL INORGANIC, P987

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