Huang, Li Wang, Yilin Werner, Philipp 2017-11-21 Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5 f 5/2 state becomes metallic, while the 5 f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5 f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5 f 5/2 character, quickly disappears after the transition into the metallic phase. application/pdf https://folia.unifr.ch/global/documents/306311 https://folia.unifr.ch/documents/306311/files/wer_pdi.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1209/0295-5075/119/57007 info:eu-repo/semantics/openAccess License undefined EPL (Europhysics Letters). - 2017, vol. 119, no. 5, p. 57007 info:eu-repo/classification/udc/53 Pressure-driven insulator-metal transition in cubic phase UO 2 http://purl.org/coar/resource_type/c_6501