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Effect of three-body forces on the lattice dynamics of noble metals

机译:三体力对贵金属晶格动力学的影响

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A simple method to generate an effective electrona€“ion interaction pseudopotential from the energy wave number characteristic obtained by ???rst principles calculations has been suggested. This effective potential has been used, in third order perturbation, to study the effect of three-body forces on the lattice dynamics of noble metals. It is found that three-body forces, in these metals, do play an important role. The inclusion of such three-body forces appreciably improves the agreement between the experimental and theoretical phonon dispersion curves.
机译:已经提出了一种简单的方法,该方法可以通过通过第一原理计算获得的能波数特征来生成有效的电子离子相互作用假电位。在三阶扰动中已使用该有效势来研究三体力对贵金属晶格动力学的影响。发现在这些金属中的三体力确实起着重要作用。包含这种三体力可显着改善实验声子色散曲线与理论声子色散曲线之间的一致性。

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