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Quantum-chemical simulations of free and bound hole polarons in corundum crystal
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1997 (English)In: COMPUTATIONAL MATERIALS SCIENCE, ISSN 0927-0256, Vol. 7, no 3, 285-294 p.Article in journal (Other scientific) Published
Abstract [en]

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

Place, publisher, year, edition, pages
1997. Vol. 7, no 3, 285-294 p.
Keyword [en]
ELECTRONIC-STRUCTURE CALCULATIONS; SELF-TRAPPED HOLE; IONIC-CRYSTALS; ABINITIO CHARACTERIZATION; ALPHA-AL2O3 CRYSTALS; ALPHA-ALUMINA; CENTERS; PARAMETRIZATION; SURFACES; EXCITONS
Identifiers
URN: urn:nbn:se:uu:diva-41719OAI: oai:DiVA.org:uu-41719DiVA: diva2:69620
Note
Zhukovskii YF, LATVIAN STATE UNIV, INST SOLID STATE PHYS, KENGARAGA 8, LV-1063 RIGA, LATVIA. HELSINKI UNIV TECHNOL, PHYS LAB, FIN-02150 ESPOO, FINLAND. UNIV UPPSALA, DEPT QUANTUM CHEM, S-75120 UPPSALA, SWEDEN.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-15

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