【摘要】 采用混合基表示的第一原理赝势方法 ,计算了闪锌矿结构的 Ga N(0 0 1) (1× 1)干净表面的电子结构 .分析了得到的各原子分态密度、面电荷密度分布以及表面能带结构等性质 ,比较了 Ga N(0 0 1)的 Ga端表面和 N端表面两种情况 .结果显示 ,闪锌矿 Ga N(0 0 1)的 Ga端表面比 N端表面更稳定 ,这两种 (1× 1)表面都是金属特性 .此外 ,还讨论了次表面层原子的性质更多还原

【Abstract】 The electronic structures of zinc blende GaN (001)(1×1) surface are studied by employing an ab initio ’mixed basis + norm conserving non local pseudopotential’ method.Atomic partial densities of states,charge density distributions,and surface band structures are calculated and analyzed on both Ga terminated surface and N terminated surface.The results show that the properties on Ga terminated (001) surface is more stable than those on the N terminated.Both Ga and N terminated (1×1) surfaces are metallic.The properties of atoms in a sub surface atomic layer are also discussed.更多还原