Ab initio electronic structure of superionic conductor Li < inf> 3 P
Document Type
Article
Publication Date
5-1992
Department
Department of Materials Science and Engineering
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.
Publication Title
Solid State Ionics
Recommended Citation
Seel, M.,
&
Pandey, R.
(1992).
Ab initio electronic structure of superionic conductor Li < inf> 3 P.
Solid State Ionics,
53-56(PART 2), 924-927.
http://doi.org/10.1016/0167-2738(92)90272-Q
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5597