First-principles determination of structural properties of MgO

被引：27

作者：

Gueddim, A. ^{[1
]}

Bouarissa, N. ^{[2
]}

Villesuzanne, A. ^{[3
]}

机构：

[1] Univ Djelfa, Dept Elect, Djelfa 17000, Algeria

[2] King Khalid Univ, Fac Sci, Dept Phys, Abha, Saudi Arabia

[3] Univ Bordeaux 1, ICMCB CNRS, F-33608 Pessac, France

来源：

PHYSICA SCRIPTA | 2009年 / 80卷 / 05期

关键词：

HIGH-PRESSURE PHASES; SINGLE-CRYSTAL MGO; AB-INITIO; ELASTICITY; STATE; ZNO;

D O I：

10.1088/0031-8949/80/05/055702

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present an ab initio calculation of structural properties of MgO in the rocksalt and CsCl structures. We employ the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) in the generalized gradient approximation (GGA). The agreement between our results and experiment concerning the lattice constant, bulk modulus and pressure derivative of bulk modulus for rocksalt MgO is better than 2, 9 and 2%, respectively. Our results for CsCl MgO are predictions. The pressure for the rocksalt to CsCl transition is found to be 611.12 GPa showing thus a remarkable stability range of MgO in the rocksalt structure.

引用

页数：3

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ANDERSON OL, 1995, EQUATIONS STATE SOLI, P57

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