Title

Ab initio electronic structure of superionic conductor Li < inf> 3 P

Document Type

Article

Publication Date

1-1-1992

Abstract

Lithium phosphide (Li3P) has recently been introduced as a good lithium ion conductor. Results of ab initio Hartree-Fock calculations for the electronic structure and the optimized lattice parameters for the hexagonal P6/mmm space group are reported. The total energy, band structure, density of states and charge densities are obtained. The results demonstrate how the band structure of the insulator Li3P can be derived from the band structure of its metallic constituent Li2P and Li monolayers. The metal-insulator transition occurs if the inter-plane distance falls below 4.24 Å. © 1992.

Publication Title

Solid State Ionics

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