L773:0927 0256 OR L773:1879 0801
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Quantum-chemical simulations of free and bound hole polarons in corundum crystal
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- Zhukovskii, YF (author)
- Uppsala universitet,Institutionen för kvantkemi
- Kotomin, EA (author)
- Nieminen, RM (author)
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- Stashans, A (author)
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- (creator_code:org_t)
- 1997
- 1997
- English.
- In: COMPUTATIONAL MATERIALS SCIENCE. - 0927-0256. ; 7:3, s. 285-294
- Journal article (other academic/artistic)
Abstract
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- The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals, Results for optimized atomic and electronic structure using two dif
Keyword
- ELECTRONIC-STRUCTURE CALCULATIONS; SELF-TRAPPED HOLE; IONIC-CRYSTALS; ABINITIO CHARACTERIZATION; ALPHA-AL2O3 CRYSTALS; ALPHA-ALUMINA; CENTERS; PARAMETRIZATION; SURFACES; EXCITONS
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- vet (subject category)
- art (subject category)
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