First principles calculations of the ground-state properties and structural phase transformation in CdO

被引：75

作者：

Guerrero-Moreno, RJ ^{[1
]}

Takeuchi, N ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Ctr Ciencias Mat Condensada, Ensenada 22800, Baja California, Mexico

来源：

PHYSICAL REVIEW B | 2002年 / 66卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.66.205205

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the structural properties of CdO in the rock-salt (sodium chloride), cinnabar, orthorhombic cmcm, cesium chloride, nickel arsenide, zinc blende, and wurtzite structures using first-principles total energy calculations. Rock-salt is the calculated ground state structure with a = 4.77 Angstrom, B-0 = 130 GPa. The experimental lattice constant is a = 4.704 Angstrom. There is an additional local minimum in the wurtzite structure. Within the precision of the calculations, its total enrgy is the same as the energy of the rock-salt structure. At high pressure (similar to89 Gpa), our calculations predict a phase transformation from the NaCl to a CsCl structure.

引用

页码：1 / 6

页数：6

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