634 金属/酸化物界面の電子状態に関する第一原理計算(OS11-1 電子・原子レベルのマルチシミュレーションとその応用,OS11 電子・原子レベルのマルチシミュレーションとその応用)

概要

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Electronic states at metal/oxide heterointerface, Ni/MgO{111}, are investigated, using first-principles calculations based on density functional theory. The extended slab supercell in accordance with lattice constants of metal and oxide is adopted for the Ni/MgO interface with large misfit. The interfacial chemical bonding at the on-top site is local and covalent, compared with the hollow and bridge sites. In concern to the site-dependent bonding character, the atomic configuration at the interface is relaxed vertically, and then the interfacial strain appears, not negligible for evaluation of the interfacial adhesion energy.
一般社団法人日本機械学会の論文
2007-10-24