Reconstructions and surface facets of the GaAs(112)A and (112)B surfaces: First-principles DFT supercell calculations
Reconstructions and surface facets of the GaAs(112)A and (112)B surfaces: First-principles DFT supercell calculations
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DOI：
10.1016/j.susc.2012.10.011
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发表时间：
2013-02-01
期刊：
影响因子：
1.9
通讯作者：
Engler, Cornelia
中科院分区：
文献类型：
--
作者：
Jenichen, Arndt;Engler, Cornelia
用DFT超原胞方法研究了GaAs（112）A和（112）B极性表面的形貌和能量。计算了两个平面和两个刻面在化学势允许范围内不同重构图样的稳定性，其中对刻面为{（111）A/B，2 x（110），（113）A/B}或{（111）A/B，2 x（110），2 x（124）A/B}的两个表面进行了研究。首次计算了（124）A和B面的重构花样和绝对表面能。对于这两个表面的分解面是积极的更有利的比平面表面在整个范围内的允许的化学势。在这两种情况下，含有（113）面的小平面比含有（124）面的小平面更稳定。(C)2012 Elsevier B. V.保留所有权利。
The morphology and energy of the polar GaAs(112)A and (112)B surfaces have been studied by DFT supercell methods. The stability of different reconstruction patterns in the allowed range of the chemical potentials is calculated for the two planar surfaces as well as for the facetted surfaces, where for both surfaces faceting into either {(111)A/B, 2 x (110), (113)A/B} or {(111)A/B, 2 x (110), 2 x (124)A/B} is investigated. Reconstruction patterns and absolute surface energies of the (124)A and B surfaces are calculated for the first time. For both surfaces the decomposition into facets is energetically more favourable than the planar surfaces in the whole range of the allowed chemical potentials. In both cases the facets which contain the (113) surfaces are more stable than those with (124) surfaces.Absolute surface energies of polar surfaces, which are not directly calculable, are derived from calculable absolute surface energies of non-polar surfaces by the infinite triangular prism method. (C) 2012 Elsevier B.V. All rights reserved.