Density Functional Theory (DFT) simulations of porous tantalum pentoxide
نویسندگان
چکیده
منابع مشابه
O xygen vacancy defects in tantalum pentoxide : a density functional study
First principles total energy calculations were performed in order to characterize O vacancy defects in Ta O . A simplified 2 5 version of the crystalline orthorhombic phase of Ta O was used in this study. Results indicate that O vacancies in Ta O 2 5 2 5 can be broadly classified based on their location in the lattice. One type of vacancy (occupying the ‘in-plane’ sites) displays deep or mid g...
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First principles total energy calculations were performed to characterize oxygen vacancy defects in tantalum pentoxide (Ta2O5). A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. Results indicate that O vacancies in Ta2O5 can be broadly classified based on their location in the lattice. One type of vacancy that occupies the ‘‘in-plane’’ sites displays de...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2014
ISSN: 1742-6596
DOI: 10.1088/1742-6596/500/3/032005