https://www.selleckchem.com/pr....oducts/Vorinostat-sa
In order to reveal the correlation effect on the electronic properties in particular 5f electron occupation numbers of Pu/U ions in a (Pu,U) mixed oxide-PuUO4, a first principles calculation is performed by using density functional theory (DFT) plus a dynamical mean field theory (DMFT) scheme with the spin-orbit coupling (SOC) and on-site Coulomb repulsion for correlation effect due to localized Pu/U 5f orbitals. Results demonstrate that Pu/U 5f electron occupation numbers in the ground state of PuUO4 are mainly composed of 5f4/
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