First-principles studies of the electronic and elastic properties of metal nitrides XN (X=Sc, Ti, V, Cr, Zr, Nb)

▸ The first ab initio analysis of the elastic anisotropy of metal nitrides is reported. ▸ CrN, VN, ZrN, NbN exhibit highly anisotropic Young’s moduli. ▸ Electronic properties of metal nitrides are analyzed in details. Electronic and elastic properties of a series of the transition metal ion mononitr...

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Veröffentlicht in:	Computational materials science 2012-01, Vol.51 (1), p.380-388
Hauptverfasser:	Brik, M.G., Ma, C.-G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Band structure of solids Chromium nitride Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Elastic constants Elastic properties Elasticity, elastic constants Electron density of states and band structure of crystalline solids Electron states Electronic band structure Electronics Exact sciences and technology Mathematical models Mechanical and acoustical properties of condensed matter Mechanical properties of solids Modulus of elasticity Niobium Optical properties Physics Semiconductor compounds Semiconductors
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