DFT + U Study of Uranium Dioxide and Plutonium Dioxide with Occupation Matrix Control
Year: 2022
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide DFT + U with occupation matrix control (OMC) is applied to study computationally bulk UO 2 and PuO 2, the latter for the first time. Using the PBESol functional in conjunction with OMC locates AFM and NM ground states for UO 2 and PuO 2, respectively, in agreement with experimental findings. By simulating the lattice parameter, magnetic moment, band gap, and densities of states, U = 4.0 eV is recommended for AFM UO 2, yielding data close to experiments for all considered properties. U = 4.5 and 4.0 eV are recommended for NM and AFM PuO 2, respectively, though much larger U values (c. 10 eV) are required to yield the most recently reported PuO 2 band gap. For both oxides, several excited states have similar properties to the ground state, reinforcing the need to employ OMC wherever possible.
Authors: Jia-Li Chen, Nikolas Kaltsoyannis
Institution: University of Manchester
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $5,000
OpenAlex ID: W4283746341