(2 x 2) reconstructions of the {111} polar surfaces of GaAs.
(2 x 2) reconstructions of the {111} polar surfaces of GaAs.
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DOI：
10.1103/physrevb.33.4406
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发表时间：
1986-03
期刊：
影响因子：
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通讯作者：
Kaxiras;Bar-Yam;Joannopoulos;Pandey
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文献类型：
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作者：
Kaxiras;Bar-Yam;Joannopoulos;Pandey
用从头算方法研究了GaAs（111）和（1\ifmmode\bar\else\textasciimacron\fi {}1\ifmmode\bar\else\textasciimacron\fi {}1\ifmmode\bar\else\textasciimacron\fi {}）表面的（2\ifmmode\times\texttimes\fi {}2）重构模型。对于（111）面的最低能量Ga空位的几何形状被确定，Ga空位形成的几种机制进行了检查和其他重建进行了讨论。对于（1\ifmmode\bar\else\textasciimacron\fi{}1\ifmmode\bar\else\textasciimacron\fi{}1\ifmmode\bar\else\textasciimacron\fi{}）表面，表明As空位模型是不可能的，并且考虑了其他几何形状。
Ab initio total-energy calculations were used to examine (2\ifmmode\times\else\texttimes\fi{}2) reconstruction models for the (111) and (1\ifmmode\bar\else\textasciimacron\fi{}1\ifmmode\bar\else\textasciimacron\fi{}1\ifmmode\bar\else\textasciimacron\fi{}) surfaces of GaAs. For the (111) surface the lowest-energy Ga-vacancy geometry is determined; several mechanisms for Ga-vacancy formation are examined and other reconstructions are discussed. For the (1\ifmmode\bar\else\textasciimacron\fi{}1\ifmmode\bar\else\textasciimacron\fi{}1\ifmmode\bar\else\textasciimacron\fi{}) surface it is shown that the As-vacancy model is unlikely and other geometries are considered.