Ab initio total-energy calculations have been performed on a parallel computer to study the formation and migration energies of cation and anion vacancies in MgO. The calculations are made in the framework of density functional and pseudopotential theory, using the supercell method, with the valence orbitals expanded in plane waves. The relaxed ground state is determined by conjugate-gradients minimization of the total-energy functional with respect to the plane-wave coefficients of occupied orbitals. The calculated defect energies are shown to be in remarkably close agreement with experiment and with values obtained from empirical modeling. We present results for the electron distribution surrounding the vacancies that show that the distortion induced in the oxygen ions is more complex than has previously been thought.

Defect energetics in MgO treated by first-principles methods

DE VITA, ALESSANDRO;
1992-01-01

Abstract

Ab initio total-energy calculations have been performed on a parallel computer to study the formation and migration energies of cation and anion vacancies in MgO. The calculations are made in the framework of density functional and pseudopotential theory, using the supercell method, with the valence orbitals expanded in plane waves. The relaxed ground state is determined by conjugate-gradients minimization of the total-energy functional with respect to the plane-wave coefficients of occupied orbitals. The calculated defect energies are shown to be in remarkably close agreement with experiment and with values obtained from empirical modeling. We present results for the electron distribution surrounding the vacancies that show that the distortion induced in the oxygen ions is more complex than has previously been thought.
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/2630936
 Avviso

Registrazione in corso di verifica.
La registrazione di questo prodotto non è ancora stata validata in ArTS.

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 121
  • ???jsp.display-item.citation.isi??? ND
social impact