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Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutions
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0003-1785-0864
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2013 (English)In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 31, no 3Article in journal (Refereed) Published
Abstract [en]

First-principles calculations are employed to investigate the stability and properties of cubic rock-salt-like (Cr1−xAlx)2O3 solid solutions, stabilized by metal site vacancies as recently reported experimentally. It is demonstrated that the metal site vacancies can indeed be ordered in a way that gives rise to a suitable fourfold coordination of all O atoms in the lattice. B1-like structures with ordered and disordered metal site vacancies are studied for (Cr0.5Al0.5)2O3 and found to have a cubic lattice spacing close to the values reported experimentally, in contrast to fluorite-like and perovskite structures. The obtained B1-like structures are higher in energy than corundum solid solutions for all compositions, but with an energy offset per atom similar to other metastable systems possible to synthesize with physical vapor deposition techniques. The obtained electronic structures show that the B1-like systems are semiconducting although with smaller band gaps than the corundum structure.

Place, publisher, year, edition, pages
American Vacuum Society , 2013. Vol. 31, no 3
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Engineering and Technology
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URN: urn:nbn:se:liu:diva-95510DOI: 10.1116/1.4795392ISI: 000319349900002OAI: oai:DiVA.org:liu-95510DiVA: diva2:635739
Note

E A3 05:192||Ingvar Carlsson Award 3||

Available from: 2013-07-05 Created: 2013-07-05 Last updated: 2017-12-06

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Alling, BjörnKhatibi, AliSimak, SergeyEklund, PerHultman, Lars

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