116 citations · 278 across the 5 of their papers we have counts for
5 papers
Metal-insulator transition in NiSSe
J. Kunes, L. Baldassarre, B. Schachner +7
The origin of the gap in NiS2 as well as the pressure- and doping-induced metal-insulator transition in the NiS2-xSex solid solutions are investigated both theoretically using the…
Coulomb Parameter U and Correlation Strength in LaFeAsO
V. I. Anisimov, Dm. M. Korotin, S. V. Streltsov +4
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iro…
Temperature dependent correlations in covalent insulators
J. Kunes, V. I. Anisimov
Motivated by the peculiar behavior of FeSi and FeSb2 we study the effect of local electronic correlations on magnetic, transport and optical properties in a specific type of band i…
Local correlations and hole doping in NiO: a dynamical mean field study
J. Kunes, V. I. Anisimov, A. V. Lukoyanov +1
Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO…
Magnetic state and electronic structure of plutonium from ``first principles'' calculations
V. I. Anisimov, A. O. Shorikov, J. Kuneš
The goal to describe plutonium phases from ``first principles'' calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U,Np)…