First-principles determination of the enthalpy of formation of Mn-Si phases

被引：15

作者：

Berche, Alexandre ^{[1
]}

Tedenac, Jean-Claude ^{[1
]}

Jund, Philippe ^{[1
]}

机构：

[1] Univ Montpellier 2, ICGM, UMR CNRS 5253, F-34095 Montpellier, France

来源：

SOLID STATE COMMUNICATIONS | 2014年 / 188卷

关键词：

semiconductors; Thermodynamics properties; PLANE-WAVE BASIS; HIGHER MANGANESE SILICIDES; TOTAL-ENERGY CALCULATIONS; MAGNETIC-PROPERTIES; BASIS-SET; MN5SI3; STATES; MN3SI;

D O I：

10.1016/j.ssc.2014.02.021

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

After a careful survey of the literature, the enthalpies of formation of Mn3Si, Mn5Si2, Mn5Si3, MnSi and Mn4Si7 haw been calculated at 0 K using the density functional theory. The calculated physical properties are compared to previous calculations and experiments. The enthalpies of formation of the phases are fi nally discussed. (C) 2014 Elsevier Ltd. All rights reserved,

引用

页码：49 / 52

页数：4

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