Stability of a new cubic monoxide of Thorium under pressure
2015 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 5, 13740Article in journal (Refereed) Published
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
IdentifiersURN: urn:nbn:se:uu:diva-263434DOI: 10.1038/srep13740ISI: 000360638800002PubMedID: 26337015OAI: oai:DiVA.org:uu-263434DiVA: diva2:859533
FunderSwedish Research Council