Elastic properties and bonding of the AgGaSe2 chalcopyrite

被引：73

作者：

Ouahrani, Tarik ^{[1
]}

Otero-de-la-Roza, Alberto ^{[2
]}

Reshak, A. H. ^{[3
,6
]}

Khenata, R. ^{[4
,7
]}

Faraoun, H. I. ^{[5
]}

Amrani, B. ^{[4
]}

Mebrouki, M. ^{[1
]}

Luana, Victor ^{[2
]}

机构：

[1] Univ Tlemcen, Phys Theor Lab, Tilimsen 13000, Algeria

[2] Univ Oviedo, Dept Quim Fis & Analit, Oviedo 33006, Spain

[3] Univ S Bohemia, Inst Phys Biol, Nove Hrady 37333, Czech Republic

[4] Univ Mascara, Lab Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria

[5] Univ Tlemcen, LEPM, URMER, Tilimsen 13000, Algeria

[6] Univ Malaysia Perlis, Inst Nano Elect Engn, Kangar 01000, Perlis, Malaysia

[7] King Saud Univ, Fac Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 17期

关键词：

FPLAPW calculations; Elastic properties; Quantum theory of atoms in molecules; Chemical bonding in semiconductors; GENERALIZED GRADIENT APPROXIMATION; NONLINEAR-OPTICAL PROPERTIES; AB-INITIO ELASTICITY; ELECTRON-DENSITY; MELTING-TEMPERATURE; BINARY COMPOUNDS; IONIC MATERIALS; THIN-FILMS; CONSTANTS; CRYSTALS;

D O I：

10.1016/j.physb.2010.05.061

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Full-potential linearized augmented plane waves (FPLAPW) calculations have been used to determine the equilibrium properties and elastic constants of the chalcopyrite phase of AgGaSe2. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also provides a partition of the bulk modulus and compressibility into atomic contributions. Se is seen to dominate the global behavior (B=51.2 GPa), with a local bulk modulus intermediate between the values of the other two atoms: 44.8 (Ga), 51.1 (Se), and 56.6 GPa (Ag). (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：3658 / 3664

页数：7

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