Self-consistent electronic structure of the intermetallic compound LiA1

T. Asada, T. Jarlborg, Arthur J Freeman

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

The electronic structure of the intermetallic compound LiA1, which has a B32 structure, has been studied by a self-consistent linear-muffin-tin-orbital method within the atomicsphere approximation and in the local-density formalism. The overall band structure and density of states have a reasonable resemblance with those obtained previously by Zunger, except for several important differences near the Fermi energy. Whereas our results for ideal LiA1 give poor agreement with experiments on real ("vacancy-defect") LiA1, we obtain much better agreement after accounting for the presence of vacancies by shifting the Fermi level in a crude rigid-band manner corresponding to the vacancy concentration of roughly two percent estimated experimentally: The shifted results give satisfactory agreement with magnetic-susceptibility and Knight-shift experiments and predict p-type conduction for the real "defect-phase" LiA1, in agreement with recent experimental findings.

Original languageEnglish
Pages (from-to)510-516
Number of pages7
JournalPhysical Review B
Volume24
Issue number2
DOIs
Publication statusPublished - 1981

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Vacancies
Intermetallics
Electronic structure
intermetallics
electronic structure
Fermi level
Defects
Tin
defects
Magnetic susceptibility
Band structure
tin
Experiments
formalism
magnetic permeability
conduction
orbitals
nuclear magnetic resonance
approximation
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Self-consistent electronic structure of the intermetallic compound LiA1. / Asada, T.; Jarlborg, T.; Freeman, Arthur J.

In: Physical Review B, Vol. 24, No. 2, 1981, p. 510-516.

Research output: Contribution to journalArticle

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