Theory of GaN(10(1)over-bar-0) and (11(2)over-bar-0) surfaces

被引:314
作者
Northrup, JE
Neugebauer, J
机构
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 16期
关键词
D O I
10.1103/PhysRevB.53.R10477
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The surface energies and atomic structures for two nonpolar surfaces of GaN have been calculated within the local-density approximation. For the (<10(1)over bar 0>) surface, which has Ga-N dimers in the surface layer, the calculated surface energy is 118 meV/Angstrom(2), and for the (<11(2)over bar 0>) surface, which has Ga-N chains in the topmost layer, the energy is 123 meV/Angstrom(2). The relaxation mechanisms on both surfaces are a Ga-N bond contraction and a similar to 7 degrees buckling rehybridization in the surface layer. For the (<10(1)over bar 0>) surface we find that under Ga-rich conditions a nonstoichiometric surface having Ga-Ga dimers is stable with respect to the ideal Ga-N dimer-terminated surface.
引用
收藏
页码:10477 / 10480
页数:4
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