Stoichiometry and Bravais lattice diversity: An ab initio study of the GaSb(001) surface

O. Romanyuk; F. Grosse; W. Braun

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Stoichiometry and Bravais lattice diversity: An ab initio study of the GaSb(001) surface

机译：化学计量学和Bravais晶格多样性：GaSb（001）表面的从头算研究

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We study the family of GaSb(001)-(4 X 3) reconstructions by ab initio density-functional theory. For each possible surface stoichiometry between the well-known Sb-poor α(4 × 3) and Sb-rich β(4 × 3) phases, we find thermodynamically stable reconstructions. Surface energies of (4 × 3) unit cells shifted relative to each other are computed for the thermodynamically stable phases. Especially, the energetic costs for unit-cell shifts along the [HO] direction with the length of one in-plane surface lattice constant are very low. In a comparative study, we show that this is similar to the β2(2 × 4) reconstructed GaAs(001) surface with a one-dimensional disorder along [110], but different from the c(4 × 4) reconstruction. The diversity in surface stoichiometry and unit-cell shape allows us to explain the contradicting experimental results obtained by scanning tunneling microscopy and surface-diffraction techniques at finite substrate temperatures.rn10.1103/PhysRevB.79.235330

机译：我们通过从头算密度函数理论研究了GaSb（001）-（4 X 3）重建家族。对于众所周知的贫Sb（4×3）和富Sb（4×3）相之间的每种可能的表面化学计量，我们发现热力学稳定的重构。对于热力学稳定的相，计算相对移动的（4×3）晶胞的表面能。尤其是，在一个面内晶格恒定的情况下，沿着[HO]方向移动的晶胞的能量成本非常低。在一项比较研究中，我们发现这类似于β2（2×4）重建的GaAs（001）表面，沿[110]具有一维无序，但不同于c（4×4）重建。表面化学计量学和晶胞形状的多样性使我们能够解释在有限的基底温度下通过扫描隧道显微镜和表面衍射技术获得的矛盾实验结果。rn10.1103/ PhysRevB.79.235330

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《Physical review》 |2009年第23期|743-748|共6页
作者
O. Romanyuk; F. Grosse; W. Braun;
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Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, D-10117 Berlin, Germany and Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnickd 10, 162 00 Prague, Czech Republic;

Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, D-10117 Berlin, Germany;

Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, D-10117 Berlin, Germany;

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surface thermodynamics; surface energies; semiconductor surfaces; density functional theory; local density approximation; gradient and other corrections;

机译：表面热力学表面能半导体表面;密度泛函理论;局部密度近似;渐变和其他校正;

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Stoichiometry and Bravais lattice diversity: An ab initio study of the GaSb(001) surface

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