Electronic and lattice instability and its relaxation mechanism in Pt-Co interfaces

Wai-Leung Yim; Thorsten Kliiner

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Electronic and lattice instability and its relaxation mechanism in Pt-Co interfaces

机译：Pt-Co界面的电子和晶格不稳定性及其弛豫机理

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Lattice instabilities of bimetallic Pt-Co interfaces have been examined within density functional theory. We discovered that the lattice instability and electron instability in momentum space were strongly correlated on bimetallic interfaces. The lattice instability of the Pt-Co interface was illustrated by Fermi surface nesting in two dimensions, and the nesting vector along the (110) direction in electron momentum space has been identified. The predicted reconstruction-induced Pt diffusion trend was in excellent agreement with previously obtained experimental findings.

机译：在密度泛函理论中已经研究了双金属Pt-Co界面的晶格不稳定性。我们发现动量空间中的晶格不稳定性和电子不稳定性在双金属界面上密切相关。 Pt-Co界面的晶格不稳定性通过二维费米表面嵌套表示，并且已经确定了沿电子动量空间沿（110）方向的嵌套向量。预测的重建诱导的Pt扩散趋势与先前获得的实验结果高度吻合。

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来源
《Physical review》 |2012年第3期|p.035435.1-035435.6|共6页
作者
Wai-Leung Yim; Thorsten Kliiner;
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作者单位

Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632;

Institut fuer Reine und Angewandte Chemie, Theoretische Chemie, Carl von Ossietzky Universitaet Oldenburg, D-26129 Oldenburg, Germany;

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正文语种 eng
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关键词
surface and interface dynamics and vibrations; alloys;

机译：表面和界面的动力学和振动;合金;

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Electronic and lattice instability and its relaxation mechanism in Pt-Co interfaces

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