The energetics of Frenkel defects in Li sub(2)O from first principles

Newly developed methods for performing ab initio total-energy calculations on parallel computers have been used to study the formation and migration energies of lithium Frenkel defects in Li sub(2)O. The calculations, based on density functional theory and pseudopotential-plane-wave techniques and p...

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Bibliographic Details
Published in:Europhysics letters 1992-01, Vol.19 (7), p.605-610
Main Authors: de Vita, A, Manassidis, I, Lin, J S, Gillan, M J
Format: Article
Language:English
Online Access:Get full text
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Summary:Newly developed methods for performing ab initio total-energy calculations on parallel computers have been used to study the formation and migration energies of lithium Frenkel defects in Li sub(2)O. The calculations, based on density functional theory and pseudopotential-plane-wave techniques and performed on large periodic systems, give satisfactory agreement with experiment for the defect energies. The calculations give new insight into the electronic response of the crystal to the formation of the defects.
ISSN:0295-5075