The stable rock salt like ThO chemically synthesized under pressure by theory
(English)Manuscript (preprint) (Other academic)
The rock salt like ThO was predicted to be stable under pressure by ab initio method. The procedure is applying pressure to the following reaction: Th+ThO2=) ThO. ThO is energetically favored in a range of 14 GPa - 26 GPa by the proof of reaction enthalpy. The lattice dynamic of ThO shows its stability under high pressure. In this reaction, Thorium metal plays signicant role on the reaction by the contributing of the transformation s, d to f orbital occupation. It is found that the lled f electrons mainly are at expense of s electrons. The newly stabilized ThO is metallic. The stabilizer is the hybridization of d - p electrons. The concentration of oxygen bonded to Th induce crystal eld splitting in d and f bands. The lled f electrons do inuence the energy level of d bands. We also found that ThO2 has a indirect band gap at 20 GPa.
IdentifiersURN: urn:nbn:se:kth:diva-120059OAI: oai:DiVA.org:kth-120059DiVA: diva2:613297
FunderSwedish Research Council
QS 20132013-03-272013-03-272013-03-27Bibliographically approved