ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Using the Full-Potential LMTO and LMTO-ASA methods we have carried out the calculations of electronic structure and chemical bonding for different types of oxygen vacancies ordering in δ-Bi2O3. Nonlinear changes of cohesive energy with the variation of vacancy concentration was found. The lattice with two vacancies per cell appears to be the most stable one with vacancies ordered along the 〈111〉 direction. The semiconducting gap formation is analyzed, and the suggestion is made that the gap corresponds to the structure with uniform distribution of oxygen atoms over all possible oxygen crystal lattice site. © 1995 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560857
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