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A detailed theoretical investigation of the structural properties and thermodynamic stability of TiB 2 (001)/c-BN(111) interface was performed using first-principles calculations based on density functional theory. Twelve specific geometry models of the equilibrium atomic and electronic structures were chosen. The calculated interface energy suggested the most stable interface structure which...
Using first-principles method based on density functional theory, we have comparatively studied surface relaxation, surface energy, and electronic structure of the low-index surfaces (001), (110), and (111) of c-BN. The calculated surface energy indicated c-BN (110) was the most stable surface over the range of nitrogen chemical potential. It was consistent with the relaxation result that (110) surface...
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