Actinide (f electrons) and transition metal (d electrons) materials in general, and their oxides in particular, are challenging systems for both experiment and theory. They are difficult to characterize experimentally. From a theoretical perspective, their electronic structure is strongly correlated, a property that poses significant demands on the computational models. Density functional theory (DFT) has been extensively used to predict material properties, but due to the self-interaction error, the first three generations of functionals (LDA, GGA, and meta-GGA) are incapable of describing the delicate balance between localization and itinerancy that characterizes strongly correlated insulators, the class of materials in which the actinide oxides and transition metal oxides fall. A fourth generation of DFT, the hybrid functional, do not require the introduction of any material-specific parameters, and have had considerable success in describing important features of the actinide oxides and transition metal oxides when compared with available experimental data. Here, we review applications of these approximations to actinide oxides and transition metals oxides, and compare them with one another. References: (1) Wen, X.-D.; Martin, R. L.; Henderson, T. M.; Scuseria, G. E. Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides. Chemical Reviews, 2013, 2012, 113, 1063-1096. (2) Wen, X.-D.; Martin, R. L.; Rudin, S. P.; Batista, E. R.; Scuseria, G. E. A Screened Hybrid DFT Study (HSE) on Actinide Oxides, Nitrides and Carbides. J. Phys. Chem. C, 2013, 117, 13122–13128. (3) Wen, X.-D.; Martin, R. L.; Scuseria, G. E.; Rudin, S. P.; Batista, E. R. Performance of Screened Hybrid Functional on Actinide Materials. Actinide Research Quarterly, In press 2013. (4) Wen, X.-D.; Rudin, S. P.; Batista, E. R.; Scuseria, G. E.; Martin, R. L. Rotational Rehybridization and the High Temperature Phase of UC2. Inorganic Chemistry, 2012, 51, 12650-12659. (5) Wen, X.-D.; Rudin, S. P.; Batista, E. R.; Scuseria, G. E.; Martin, R. L. Effect of SOC on actinide dioxides series, AnO2 (An=Th, Pa, U, Np, Pu and Am): A hybrid functional study. J. Chemical Physics, 2012, 137, 154707. (6) Wen, X.-D.; Martin, R. L.; Scuseria, G. E.; Rudin, S. P.; Batista, E. R. Burrell, A. K. Screened hybrid and DFT+U studies of the structural, electronic, and optical properties of U3O8. Journal of Physics: Condensed Matter, 2013, 25, 025501.

Prediction of screened hybrid functional on actinide oxides and transition metals oxides

251st National Meeting (2016)

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