4 papers
Mott vs Kondo: Influence of Various Density Functional Based Methods on the Ce Isostructural Phase Transition Mechanism
Brenden W. Hamilton, Alexander R. Muñoz, Travis E. Jones +1
The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Genera…
A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of -Pu
Alexander R. Muñoz, W. Adam Phelan, Matthew S. Cook +6
Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional the…
Anderson Impurity Mechanism for a Multi-Level Model in -Pu
Alexander R. Muñoz, Travis E. Jones
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In -Pu, the 5f electrons lie at the tipping…
Electronic, vibrational and thermodynamic properties of beta-HgS (metacinnabar), HgSe and HgTe
M. Cardona, R. K. Kremer, R. Lauck +3
We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The l…