Modelling of point defects in monoclinic zirconia

We present the results of plane wave density functional theory calculations of oxygen vacancies and interstitial oxygen atoms in monoclinic zirconia. After calculating the incorporation energies and structures of interstitial oxygen atoms and formation energies of neutral oxygen vacancies, we consid...

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Veröffentlicht in:	Journal of non-crystalline solids 2002-05, Vol.303 (1), p.101-107
Hauptverfasser:	Foster, A.S., Sulimov, V.B., Lopez Gejo, F., Shluger, A.L., Nieminen, R.M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Exact sciences and technology Impurity and defect levels Other nonmetals Physics
Online-Zugang:	Volltext
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