Ab initio study of structural, electronic, and elastic properties of M2SbP (M = Ti, Zr, and Hf)

被引：4

作者：

Medkour, Y. ^{[1
]}

Roumili, A. ^{[1
]}

Maouche, D. ^{[1
]}

Louail, L. ^{[1
]}

Haddadi, K. ^{[1
]}

机构：

[1] Univ Setif, Fac Sci, Dept Phys, Setif, Algeria

来源：

EUROPEAN PHYSICAL JOURNAL B | 2009年 / 68卷 / 02期

关键词：

TOTAL-ENERGY CALCULATIONS; COMPRESSION; GPA; PHASES; CR;

D O I：

10.1140/epjb/e2009-00089-3

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

This study predicts the structural behaviour of selected M2SbP compounds with the same structure as MAX phases. Zero pressure results of the lattice parameters, equilibrium volume, and the internal parameter Z(M) are calculated with an error less than 3%. Band structure, total and partial density of states were calculated and show the metallic character of these phases. Moreover we observed strong hybridising states; M d-P p, and M d-Sb p. The pressure dependence of the volume, and the lattice parameters were studied. The stiffness of M-P, and M-Sb bonds was discussed in term of relative length change under hydrostatic pressure. Hf2SbP present the highest bulk modulus and the unidirectional elastic modulus C-33 is slightly greater than C-11.

引用

页码：193 / 196

页数：4

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