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Stabilization of potential superhard RuO2 phases: A theoretical study
Department of Physics, Uppsala University.ORCID iD: 0000-0001-8748-3890
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
Department of Physics, Linköping University.
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2002 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 66, no 17, article id 174111Article in journal (Refereed) Published
Abstract [en]

First-principles full-potential linear muffin-tin orbital calculations have been used to study RuO2 in the fluorite (CaF2) and rutile structures. An investigation of the effects of metal and nonmetal alloying, oxygen vacancies, and lattice strain on the phase stabilities and electronic structure has been made. From these theoretical results suggestions on how the cubic phase may be stabilized are made. The pressure induced phase transitions between the rutile, CaCl2, Pa3 and fluorite phases and the bulk moduli of several 4d and 5d transition metal dioxides have also been studied.

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American Physical Society , 2002. Vol. 66, no 17, article id 174111
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Physical Sciences
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URN: urn:nbn:se:hig:diva-40413DOI: 10.1103/physrevb.66.174111OAI: oai:DiVA.org:hig-40413DiVA, id: diva2:1710535
Available from: 2022-11-14 Created: 2022-11-14 Last updated: 2022-11-14Bibliographically approved

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Hugosson, Håkan Wilhelm

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