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Band Structure and Electronic Properties of Lithium Phosphide Li3P

Published online by Cambridge University Press:  28 February 2011

Max Seel  and
Ravi Pandey
Max Seel
Affiliation:
Department of Physics, Michigan Technological University, Houghton, MI 49931-1295
Ravi Pandey
Affiliation:
Department of Physics, Michigan Technological University, Houghton, MI 49931-1295
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Abstract

Ab initio Hartree-Fock band structure calculations have been performed to study the electronic structure of Li3P in the hexagonal P6/mmm crystal structure. The total energy, band structure, density of states, and charge densities are computed. The band structure is very similar to that calculated for lithium nitride with a small indirect gap between Γ and K of 2 eV. However, the charge distribution in Li 3P is more anisotropic with a greater ionicity in the x-y plane compared to the c direction. This is also supported by a large calculated core level split of 6.5 eV of the Li ls core bands.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 210: Symposium L – Solid State Ionics II , 1990 , 155
Copyright
Copyright © Materials Research Society 1991

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