Self-consistent energy bands and bonding of Ni<span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">Si</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>

D. M. Bylander; Leonard Kleinman; Kenneth Mednick; W. R. Grise

doi:10.1103/PhysRevB.26.6379

Self-consistent energy bands and bonding of Ni ${Si}_{2}$

D. M. Bylander, Leonard Kleinman, Kenneth Mednick, and W. R. Grise

Phys. Rev. B 26, 6379 – Published 15 December 1982

Abstract

The energy bands and cohesive energy of Ni ${Si}_{2}$ 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 ${}^{29}{Si}$ nuclear-magnetic-resonance relaxation time is calculated and found to be in excellent agreement with experiment. All results are contrasted with those we recently obtained in a similar calculation of ${Ni}_{3}$ Si.

Received 22 September 1981

DOI:https://doi.org/10.1103/PhysRevB.26.6379

Authors & Affiliations

D. M. Bylander, Leonard Kleinman, Kenneth Mednick^*, and W. R. Grise^†

Department of Physics, University of Texas, Austin, Texas 78712

^*Current address: Bell Telephone Laboratories, Murray Hill, NJ 07974.
^†Current address: Bell Telephone Laboratories, Allentown, PA 17810.

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Vol. 26, Iss. 12 — 15 December 1982

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