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Stability of a new cubic monoxide of Thorium under pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, article id 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
Nature Publishing Group, 2015. Vol. 5, article id 13740
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-173963DOI: 10.1038/srep13740ISI: 000360638800002PubMedID: 26337015Scopus ID: 2-s2.0-84941007514OAI: oai:DiVA.org:kth-173963DiVA, id: diva2:859260
Funder
Swedish Research Council
Note

QC 20151006

Available from: 2015-10-06 Created: 2015-09-24 Last updated: 2017-12-01Bibliographically approved

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