Actinide elements produce a plethora of interesting physical behaviors due to the 5 f states.
This review compiles and analyzes progress in the understanding of the electronic and …

By the local density approximation with on-site Coulomb repulsion U (LDA+ U) method with
spin-orbit coupling (LDA+ U+ SO) the magnetic state and electronic structure have been …

We utilize a combination of an ab initio calculation of effective Coulomb interactions and a
DFT+ DMFT calculation of total energy to study the structural properties of pure actinides …

An understanding of the phase diagram of elemental plutonium (Pu) must include both, the
effects of the strong directional bonding and the high density of states of the Pu 5 f electrons …

The phase diagram of uranium has been explored up to 100 GPa and 2000 K by means of
ab initio molecular dynamics (AIMD) simulations. The lattice dynamics and energetics of the …

We present elastic properties, theoretical and experimental, of Pu metal and Pu-Ga (δ)
alloys together with ab initio equilibrium equation of state for these systems. For the …

We have carried out a comparative study of the electronic specific heat and electronic
structure of α-and δ-plutonium using dynamical mean-field theory. We use the perturbative T …

By means of ab initio molecular dynamics calculations, the thermal evolution of vibrational
properties in α-U is studied at low temperature. The phase transition undergone by this …

All-electron density functional theory was used to investigate δ-plutonium (δ-Pu) alloyed with
gallium (Ga) impurities at 3.125, 6.25, 9.375 atomic (at)% Ga concentrations. The results …

We show that a calculation using density functional theory (DFT) in the generalized gradient
approximation (GGA) supplemented by an explicit Coulomb interaction term between …