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

被引：68

作者：

Mancera, L ^{[1
]}

Rodríguez, JA

Takeuchi, N

机构：

[1] Univ Nacl Colombia, Dept Fis, Bogota, Colombia

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

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2003年 / 15卷 / 17期

关键词：

D O I：

10.1088/0953-8984/15/17/316

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated ground state structure with a = 4.93 Angstrom, B-0 = 157 GPa. The experimental lattice constant is a = 4.877 Angstrom. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (similar to138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.

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页码：2625 / 2633

页数：9

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