Atomic structure and energetics of the c-GaN(001) surface

被引：3
|
作者：
Rauls, E. [1 ]
Dijkstra, S. J. [1 ]
Schmidt, W. G. [1 ]
机构：
[1] Univ Gesamthsch Paderborn, Lehrstuhl Theoret Phys, D-33095 Paderborn, Germany
来源：
PHYSICAL REVIEW B | 2008年 / 78卷 / 11期
关键词：
D O I：
10.1103/PhysRevB.78.113302
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density functional theory calculations are used to explore the geometry and stability of zinc-blende GaN(001). We find that the surface structure changes from a nitrogen adatom structure under nitrogen-rich conditions to a gallium contracted adlayer structure under gallium-rich conditions. Nitrogen adsorbed on this contracted adlayer has the tendency to penetrate the contracted adlayer, thus allowing for epitaxial growth.
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页数：4
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