Ab initio local stress and its application to Al (111) surfaces

Yoshinori Shiihara; Masanori Kohyama; Shoji Ishibashi

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Ab initio local stress and its application to Al (111) surfaces

机译：从头算局部应力及其在Al（111）表面上的应用

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A practical way to calculate local quantum stress within the framework of stress density developed by Filippetti and Fiorentini [Phys. Rev. B 61, 8433 (2000)] is proposed and applied to Al (111) surfaces. Through detailed analysis of the gauge-dependent term in the kinetic stress density derived from the kinetic-energy density, it has been shown that the local stress components can be uniquely obtained by defining appropriate local regions where the gauge-dependent term integrates to zero. In Al (111) surface-slab calculations implemented by the projector-augmented-wave method, we have observed Friedel-type oscillation of the layer-by-layer stress, which reveals clear correlation with charge redistribution at the surface.

机译：Filippetti和Fiorentini开发的一种在应力密度框架内计算局部量子应力的实用方法[Phys。提出了修订版B 61，8433（2000）]并将其应用于Al（111）表面。通过对从动能密度导出的动应力密度中的轨距相关项进行详细分析，结果表明，可以通过定义轨距相关项积分为零的适当局部区域来唯一获得局部应力分量。在通过投影仪增强波方法进行的Al（111）平板测量中，我们观察到了逐层应力的Friedel型振荡，这表明与电荷在表面的重新分布有着明显的相关性。

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来源
《Physical review》 |2010年第7期|p.075441.1-075441.11|共11页
作者
Yoshinori Shiihara; Masanori Kohyama; Shoji Ishibashi;
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作者单位

Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan;

Research Institute for Ubiquitous Energy Devices (UBIQEN), AIST, 1-8-31, Midorigaoka, Ikeda, Osaka 563-8577, Japan;

Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan;

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正文语种 eng
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关键词
mechanical properties; surface strains; methods of electronic structure calculations; metallic surfaces;

机译：机械性能表面应变电子结构计算方法;金属表面;

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Ab initio local stress and its application to Al (111) surfaces

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