Energetics of Frenkel defects in Li sub 2 O from First Principles

Methods for performing ab initio total-energy calculations on parallel computers are used to study the formation and migration energies of Li Frenkel defects in Li sub 2 O. The calculations, based on density functional theory and pseudopotential plane wave techniques performed on large periodic syst...

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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
Format: Article
Language:English
Online Access:Get full text
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Summary:Methods for performing ab initio total-energy calculations on parallel computers are used to study the formation and migration energies of Li Frenkel defects in Li sub 2 O. The calculations, based on density functional theory and pseudopotential plane wave techniques performed on large periodic systems, agree with experimental data for defect energies. The calculations give insight into the electronic response of the crystal to the formation of the defects.
ISSN:0295-5075