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cond-mat.mtrl-sci2024
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…
cond-mat.mtrl-sci2024
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…
cond-mat.mtrl-sci2009
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…