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The Energetics of Frenkel Defects in Li2O 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 Li2O. 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.