POINT-DEFECTS IN URANIUM-DIOXIDE

Authors
PETIT T LEMAIGNAN C JOLLET F BIGOT B PASTUREL A
Citation
T. Petit et al., POINT-DEFECTS IN URANIUM-DIOXIDE, Philosophical magazine. B. Physics of condensed matter.Statistical mechanics, electronic, optical and magnetic, 77(3), 1998, pp. 779-786
Citations number
36
Categorie Soggetti
Physics, Applied",Mechanics,"Physics, Condensed Matter","Material Science
Journal title
Philosophical magazine. B. Physics of condensed matter.Statistical mechanics, electronic, optical and magnetic → ACNP
ISSN journal
13642812
Volume
77
Issue
3
Year of publication
1998
Pages
779 - 786
Database
ISI
SICI code
1364-2812(1998)77:3<779:PIU>2.0.ZU;2-8
Abstract
Formation energies of oxygen and uranium vacancies, interstitials and Frenkel pairs as well as Schottky trio defect energies in uranium diox ide are calculated by means of the linear muffin-tin orbital supercell method in the atomic sphere approximation. These ab initio results ar e in qualitative agreement with experiment and they confirm previous c alculations based on semiempirical interaction models. Nevertheless, t he gap between some experimental and theoretical values is still not r esolved.