First-principles determination of structural properties of MgO

被引：26

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

共 50 条

[1] First-principles calculations of the structural, dynamical, and electronic properties of liquid MgO
Karki, Bijaya B.
Bhattarai, Dipesh
Stixrude, Lars
PHYSICAL REVIEW B, 2006, 73 (17)
[2] First-principles determination of magnetic properties
Wu, RQ
Yang, ZX
Hong, JS
JOURNAL OF PHYSICS-CONDENSED MATTER, 2003, 15 (05) : S587 - S598
[3] First-principles calculations for elastic properties of the rocksalt structure MgO
Zhao, Jian-Zhou
Lu, Lai-Yu
Chen, Xiang-Rong
Bai, Yu-Lin
PHYSICA B-CONDENSED MATTER, 2007, 387 (1-2) : 245 - 249
[4] First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
Mounet, N
Marzari, N
PHYSICAL REVIEW B, 2005, 71 (20):
[5] First-principles determination of superconducting properties of metals
Freericks, JK
Rudin, SP
Liu, AY
PHYSICA B, 2000, 284 : 425 - 426
[6] First-principles calculations on dislocations in MgO
Kiyohara, Shin
Tsuru, Tomohito
Kumagai, Yu
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2024, 25 (01)
[7] Structural effect of junction interface on magnetic properties in a Co/MgO/Co system: First-principles calculations
Kim, Chiho
Chung, Yong-Chae
Journal of Applied Physics, 2008, 103 (05):
[8] Structural effect of junction interface on magnetic properties in a Co/MgO/Co system: First-principles calculations
Kim, Chiho
Chung, Yong-Chae
JOURNAL OF APPLIED PHYSICS, 2008, 103 (05)
[9] Thermoelectric Properties of BeO and MgO Monolayers from First-Principles Calculations
Abdullah, B. J.
JOURNAL OF ENGINEERING THERMOPHYSICS, 2024, 33 (01) : 186 - 199
[10] First-principles study of structural and thermodynamic properties of osmium
Liu, Ke
He, Duan-Wei
Zhou, Xiao-Lin
Chen, Hai-Hua
PHYSICA B-CONDENSED MATTER, 2011, 406 (15-16) : 3065 - 3069

← 1 2 3 4 5 →