THEORY OF GAN(1010) AND (1120) SURFACES
THEORY OF GAN(1010) AND (1120) SURFACES
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GAN(1010) 和 (1120) 表面理论
DOI：
10.1103/physrevb.53.r10477
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发表时间：
1996
影响因子：
3.7
通讯作者：
J. Neugebauer
中科院分区：
文献类型：
--
作者：
J. Northrup;J. Neugebauer
The surface energies and atomic structures for two nonpolar surfaces of GaN have been calculated within the local-density approximation. For the ($10\overline{1}0$) surface, which has Ga-N dimers in the surface layer, the calculated surface energy is 118 meV/${\mathrm{\AA{}}}^{2}$, and for the ($11\overline{2}0$) surface, which has Ga-N chains in the topmost layer, the energy is 123 meV/${\mathrm{\AA{}}}^{2}$. The relaxation mechanisms on both surfaces are a Ga-N bond contraction and a \ensuremath{\sim}7\ifmmode^\circ\else\textdegree\fi{} buckling rehybridization in the surface layer. For the ($10\overline{1}0$) 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.
The surface energies and atomic structures for two nonpolar surfaces of GaN have been calculated within the local-density approximation. For the ($10\overline{1}0$) surface, which has Ga-N dimers in the surface layer, the calculated surface energy is 118 meV/${\mathrm{\AA{}}}^{2}$, and for the ($11\overline{2}0$) surface, which has Ga-N chains in the topmost layer, the energy is 123 meV/${\mathrm{\AA{}}}^{2}$. The relaxation mechanisms on both surfaces are a Ga-N bond contraction and a \ensuremath{\sim}7\ifmmode^\circ\else\textdegree\fi{} buckling rehybridization in the surface layer. For the ($10\overline{1}0$) 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.