Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8

Journal Article · Mon Nov 26 00:00:00 EST 2012 · Journal of Physics. Condensed Matter, 25:025501

DOI:https://doi.org/10.1088/0953-8984/25/2/025501· OSTI ID:1097970

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.; Rudin, Sven P.; Batista, Enrique R.; Burrell, Anthony K.

A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the α, β, and γ phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd–Scuseria–Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U3O8 and the high temperature, metallic P¯62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the α and β phases, but neither approach does particularly well for the high pressure γ phase.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1097970
• Journal Information: Journal of Physics. Condensed Matter, 25:025501, Journal Name: Journal of Physics. Condensed Matter, 25:025501
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory