Abstract
AbstractQuantitative analysis of the formation energy of Cr vacancy in MgCr2O4 was made by first principles calculation. A 56‐atom supercell was employed and relaxation of atoms within the second‐nearest‐neighbor shell of the vacancy was taken into account. The formation energy was calculated as a function of the atomic chemical potential of Cr. Theoretical formation energy of Cr vacancy in MgCr2O4 shows negative values in the case of the oxidation limit of MgCr2O4, in good agreement with experimental results showing abundance of Cr vacancies when annealed in air. On the other hand, the formation energy of the Al vacancy in MgAl2O4 under the same condition is as large as 4.76 eV. This also corresponds well to the experimental fact that Al vacancy does not form alone in MgAl2O4 in air. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003
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