Structure and electrical levels of point defects in monoclinic zirconia
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چکیده
منابع مشابه
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 consider the electron affinities and ionisation potentials of these defects. These properties are espec...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.64.224108