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A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides.

Abstract: 

A systematic study of the structural, electronic, and magnetic properties of actinide oxides, nitrides, and carbides (AnX1–2 with X = C, N, O) is performed using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Our computed results show that the screened hybrid HSE functional gives a good description of the electronic and structural properties of actinide dioxides (strongly correlated insulators) when compared with available experimental data. However, there are still some problems reproducing the electronic properties of actinide nitrides and carbides (strongly correlated metals). In addition, in order to compare with the results by HSE, the structures, electronic, and magnetic properties of these actinide compounds are also investigated in the PBE and PBE+U approximation. Interestingly, the density of states of UN obtained with PBE compares well with the experimental photoemission spectra, in contrast to the hybrid approximation. This is presumably related to the need of additional screening in the Hartree–Fock exchange term of the metallic phases.

Citation: 
Wen X, RL Martin, GE Scuseria, SP Rudin, and ER Batista.2013."A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides."Journal of Physical Chemistry C 117(25):13122–13128. doi:10.1021/jp403141t
Authors: 
X Wen
RL Martin
GE Scuseria
SP Rudin
ER Batista