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Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

โœ Scribed by Liu, Z T Y; Zhou, X; Khare, S V; Gall, D


Book ID
125442171
Publisher
Institute of Physics
Year
2013
Tongue
English
Weight
998 KB
Volume
26
Category
Article
ISSN
0953-8984

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First-principle total energy calculations are employed to provide a fundamental understanding of the structural, mechanical, and electronic properties of transition metal (M = V, Nb, and Ta) borides with different boron concentrations (M 2 B, M 3 B 2 , MB, M 5 B 6 , M 3 B 4 , M 2 B 3 , and MB 2 ). T