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Ab-initio study of surface energies and structural influece of vacancies in titanium nitride nanolayer
Lebeda, M. ; Vlčák, P. ; Veřtát, P. ; Drahokoupil, Jan
The surface energies of 8 crystallographic planes and effects of nitrogen vacancies on the lattice parameter in rock salt-like structure of TiN (σ-TiN) were studied using ab-initio method of density functional theory (DFT) with the generalized gradient approximation functional (GGA) as parametrized by Perdex, Burke and Ernzerhof (PBE). The linear decrease of lattice parameter with the increasing presence of nitrogen vacancies up to ca. 80% was observed.\n

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