Electronic structure, elastic properties, surface energies, and work functions of NiGe and PtGe within the framework of density-functional theory for various surface terminations

Manish K. Niranjan; Leonard Kleinman; Alexander A. Demkov

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Electronic structure, elastic properties, surface energies, and work functions of NiGe and PtGe within the framework of density-functional theory for various surface terminations

机译：NiGe和PtGe的电子结构，弹性特性，表面能和功函数在各种表面终止的密度泛函理论的框架内

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We present a comprehensive theoretical study of the electronic structure, elastic properties, surface energies, and work functions of NiGe and PtGe within the framework of density functional theory (DFT). Our calculated lattice constants are within 1-2% of recently reported experimental values. Calculated work functions for the (001) surfaces of NiGe and PtGe are 4.57 and 4.83 eV, respectively, suggesting that both metals and their alloys can be used as self-aligned contacts to p-type germanium. We identify the growth conditions necessary to stabilize this orientation. We report on an unusual surface reconstruction of the NiGe(101)-Ge-terminated surface.

机译：我们在密度泛函理论（DFT）的框架内，对NiGe和PtGe的电子结构，弹性性能，表面能以及功函数进行了全面的理论研究。我们计算出的晶格常数在最近报告的实验值的1-2％之内。 NiGe和PtGe（001）表面的计算功函数分别为4.57和4.83 eV，这表明金属及其合金均可用作p型锗的自对准接触。我们确定了稳定该取向所必需的生长条件。我们报告了NiGe（101）-Ge终止表面的异常表面重建。

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《Physical review. B, Condensed Matter And Materials Physics》 |2007年第8期|p.085326.1-085326.10|共10页
作者
Manish K. Niranjan; Leonard Kleinman; Alexander A. Demkov;
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作者单位

Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA;

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正文语种 eng
中图分类固体物理学;
关键词
metal and metallic alloys; metals; semimetals; and alloys; transition metals and alloys; semiconductor compounds;

机译：金属和金属合金;金属;半金属和合金;过渡金属和合金;半导体化合物;

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Electronic structure, elastic properties, surface energies, and work functions of NiGe and PtGe within the framework of density-functional theory for various surface terminations

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