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Stability of a new cubic monoxide of Thorium under pressure
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden..
2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, 13740Article in journal (Refereed) Published
Abstract [en]

Density functional theory has been applied to elucidate the stability of thorium monoxide (ThO). It is found out that the pressure can stabilize the rocksalt phase of ThO, and the transition pressure is estimated between 14 and 22 GPa. The stability of ThO can be attributed due to the gradually filling 5f orbitals at the expense of 7s and 6d electrons in Th metal. For ThO, the pressure induces stronger Th-O bond reflected by the newly established 6d-2p hybridization which is the dominant cause of its stability. The phonon dispersion curves of the rocksalt phase show the positive frequencies which indicates its dynamical stability. Our successful prediction of the stabilization of the metallic ThO has proposed a route to synthesize novel actinide monoxides.

Place, publisher, year, edition, pages
2015. Vol. 5, 13740
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-263434DOI: 10.1038/srep13740ISI: 000360638800002PubMedID: 26337015OAI: oai:DiVA.org:uu-263434DiVA: diva2:859533
Funder
Swedish Research Council
Available from: 2015-10-07 Created: 2015-09-30 Last updated: 2017-12-01Bibliographically approved

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