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Effect of pressure on the global and local properties of cubic perovskite crystals

被引：23
|
作者：
Ouahrani, Tarik [1 ]
Merad-Boudia, I. [1 ]
Baltache, H. [2 ]
Khenata, R. [2 ,3 ]
Bentalha, Z. [1 ]
机构：
[1] Ecole Preparatoire Sci & Tech, Dept Phys, Phys Theor Lab, Tilimsen 13000, Algeria
[2] Univ Mascara, Lab Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria
[3] King Saud Univ, Fac Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia
来源：
PHYSICA SCRIPTA | 2011年 / 84卷 / 02期
关键词：
ELECTRONIC-PROPERTIES; OPTICAL-PROPERTIES; THERMODYNAMIC PROPERTIES; ELASTIC PROPERTIES; SRHFO3; 1ST-PRINCIPLES; TEMPERATURE; BAZRO3; BAHFO3; DENSITY;
D O I：
10.1088/0031-8949/84/02/025704
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The influence of pressure on the structural, elastic, thermal and bonding properties of four perovskite-type oxides AMO(3) is studied from the point of view of the quantum theory of atoms in molecules. Ab initio investigations are performed by means of the full-potential linear augmented plane-wave method as implemented in the WIEN2K code. The integrated basin charges resulting from the topological analysis of electronic density provide a partition of the bulk modulus and compressibility into atomic contributions. Special attention is paid to the nonlinear behaviour of the local bonding properties.
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页数：7
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