1ST-PRINCIPLES TOTAL-ENERGY CALCULATION OF GALLIUM NITRIDE

被引：103

作者：

MIN, BJ ^{[1
]}

CHAN, CT ^{[1
]}

HO, KM ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL, DEPT PHYS & ASTRON, AMES, IA 50011 USA

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.45.1159

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A first-principles total-energy calculation is performed on gallium nitride (GaN). The equilibrium lattice parameters, the bulk modulus, and the cohesive energy of GaN in the wurtzite structure is calculated and compared with experimental values. In our calculation, the ground state of GaN is a zinc-blende structure, and the difference between these two phases is around 1.4 mRy.

引用

页码：1159 / 1162

页数：4

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