The electronic structure and the chemical state in Am binary oxides and Am-doped UO 2
were studied by means of X-ray absorption spectroscopy at shallow Am core (4 d and 5 d) …

We present an ab initio derivation method for effective low-energy Hamiltonians of material
with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the …

The crystal structures, phonon spectra, and electronic properties of uranium trioxide (UO 3)
under high pressure have been systematically explored using a particle swarm optimization …

Strongly correlated systems containing d/f electrons present a challenge to conventional
density functional theory such as the local density approximation or generalized gradient …

We carry out a detailed study of the role of electronic interaction on p oxygen orbitals in a
Mott insulator oxide (UO 2) and a charge transfer oxide (TiO 2). First, we calculate values of …

The electronic structure and the chemical state in Am binary oxides and Am-doped UO $ _2
$ were studied by means of x-ray absorption spectroscopy at shallow Am core ($4 d $ and …

The magnetic states of the strongly correlated system plutonium dioxide (PuO 2) are studied
based on the density functional theory (DFT) plus Hubbard U (DFT+U) method with spin …

La résolution du problème à N-corps quantique est un problème dont la taille augmente
factoriellement avec le nombre d'élements. Afin de traiter les solides, la DFT utilise des …

The magnetic states of the strongly correlated system plutonium dioxide (PuO2) are studied
based on the density functional theory (DFT) plus Hubbard U (DFT+ U) method with spin …