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中国物理学会期刊

GaN(1010)表面结构的第一性原理计算

CSTR: 32037.14.aps.54.317

First-principle study on GaN(1010) surface structure

CSTR: 32037.14.aps.54.317
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  • 用全势缀加平面波加局域轨道(APW+lo)的方法计算了六方GaN及其非极性(1010)表面的原子及电子结构.计算出的六方GaN晶体结构参数:晶格常数和体积弹性模量与实验值符合得很好.用平板超原胞模型来计算GaN(1010)表面的原子与电子结构,结果表明表面顶层原子发生键长收缩并扭转的弛豫特性.表面阳离子向体内移动,趋向于sp2平面构形;而表面阴离子向体外移动,趋向于锥形的p3构形.弛豫后,表面实现由半金属性向半导体性的转变.并且,表面电荷发生大的转移,参与表面键的重新杂化,使得表面原子的离子性减弱共价性增强,认为这就是表面原子键收缩并旋转的原因.

     

    We have calculated the atomic and electronic structures of the non-polar surface of GaN(1010) by employing the full potential augmented plan wave and local orbital method (APW+lo). The calculated lattice constant and bulk modulus of zinc-blend GaN crystal are in excellent agreement with the experimental dat a. Using the slab and supercell model, we find that the surfae is characterized by a top-layer bond-lenth-contracting rotation relaxation. The surface Ga atom moves inward with 0014nm and form a planar sp2-like bonding with its three N neighbors. While the surface N atom moves outward with 0013nm and tends to a taper p3-like bonding with its three Ga neighbors. The surface layer rotation angle is 85°. From the calculated results of the desity of states of GaN (1010) surface we find that the surface relaxation induces the transformation from s emi-metallic to semi- conducting characteristic. Furthermore, it is also shown t hat the surface charges have a large transfer, and the surface bonds have a rehy bridization, which makes the ionicity reduce and the covalence increase, we beli eve that it causes the surface bond shortening and rotating.

     

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