805 第一原理計算に基づく Tight-Binding ポテンシャルの高ひずみ状態への適応性の検証

概要

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The tight-binding (TB) method, which is based on the semi-empirical band calculation of materials, has been widely applied to atomic simulations. However, the validity of the method under high strain condition has not been clarified. In this study, in order to verify the applicability of the TB potential for silicon to high shear strain condition, the simulation results are compared with those by the ab initio calculation. The non-orthogonal TB potential, which takes the overlap interaction between atomic orbitals into account, shows good agreement with the ab initio calculation, while results obtained by the orthogonal TB potential, which ignores the ovelap interaction, and the empirical Tersoff potential are much different from that.
一般社団法人日本機械学会の論文
2002-09-20