Self-Consistent Energy Bands and Bonding of NiSi sub 2

The energy bands and cohesive energy of NiSi sub 2 are calculated with the use of the self-consistent linear combination of Gaussian orbitals method. Partial densities-of-states are calculated and integrated to obtain ionicities. Covalent bonding is displayed in a contour plot. The exp 29 Si nuclear...

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Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1982-12, Vol.26 (12), p.6379-6383
Main Authors: Bylander, D M, Kleinman, L, Mednick, K, Grise, W R
Format: Article
Language:English
Online Access:Get full text
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Summary:The energy bands and cohesive energy of NiSi sub 2 are calculated with the use of the self-consistent linear combination of Gaussian orbitals method. Partial densities-of-states are calculated and integrated to obtain ionicities. Covalent bonding is displayed in a contour plot. The exp 29 Si nuclear-magnetic-resonance relaxation time is calculated and found to be in excellent agreement with experiment. All results are contrasted with those recently obtained in a similar calculation of Ni sub 3 Si. 12 ref.--AA
ISSN:0163-1829