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

E. Rauls; S. J. Dijkstra; W. G. Schmidt

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

机译：c-GaN（001）表面的原子结构和能量学

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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.

机译：密度泛函理论计算用于探讨锌共混GaN（001）的几何形状和稳定性。我们发现表面结构从富氮条件下的氮吸附原子结构转变为富镓条件下的镓收缩吸附层结构。吸附在该收缩的附加层上的氮具有渗入该收缩的附加层的趋势，因此允许外延生长。

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《Physical review》 |2008年第11期|35-38|共4页
作者
E. Rauls; S. J. Dijkstra; W. G. Schmidt;
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diffusion; interface formation; scanning tunneling microscopy (including chemistry induced with STM); theory and models of film growth;

机译：扩散;界面形成;扫描隧道显微镜（包括用STM诱导的化学反应）;电影成长的理论与模型;

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

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