The self-consistent band structure and total energy calculation for NbN by LMTO method
作者： E.S. Alekseev , A.F. Tatarchenko
DOI: 10.1016/0038-1098(90)91050-Q
关键词: Niobium nitride 、 Density of states 、 Inorganic compound 、 Volume (thermodynamics) 、 Condensed matter physics 、 Total energy 、 Structure (category theory) 、 Electronic band structure 、 Metal 、 Chemistry
摘要: Abstract The self-consistent band structure is calculated for two structures of niobium nitride (hexagonal one and NaCl-type structure). dependence total energy on volume these structures. difference equilibrium volumes about 1%. hexagonal 0.1 Ry less that structure. It clear from the density states NbN in has semi metallic properties ones.
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