Interband Transitions and Critical Points of Single‐Crystal Thoria Compared with Urania

Abstract

The interband transitions of UO2 are validated independently through cathode luminescence. A picture emerges consistent with density functional theory. While theory is generally consistent with experiment, it is evident from the comparison of UO2 and ThO2 that the choice of functional can significantly alter the bandgap and some details of the band structure, in particular at the conduction band minimum. Strictly ab initio predictions of the optical properties of the actinide compounds, based on density functional theory alone, continue to be somewhat elusive.

Electronic structure of cobalt valence tautomeric molecules in different environments

“…We employed the hybrid functional Heyd-Scuseria-Ernzerhof (HSE06) 79,80 to calculate the electronic structure of the molecules as it has proven to be a reliable predictor for molecular systems, including the valence and conduction bandwidth and HOMO-LUMO gap. 81,82 This approach is computationally demanding. Prior to determining the electronic structure, we have thus obtained the molecular geometric structure through ionic relaxation using the generalized-gradient approximation (GGA) in the form of the Perdew-Burke-Ernzerhof (PBE) 83,84 functional together with DFT-D3 correction 85 to describe the electronic exchange correlation.…”