We review recent developments in the field of first-principles simulations of magnetic
materials above the magnetic order–disorder transition temperature, focusing mainly on 3d …

The Dynamical Mean Field Theory (DMFT) in combination with the band structure methods
has been able to address reach physics of correlated materials, such as the fluctuating local …

Some Bravais lattices have a particular geometry that can slow down the motion of Bloch
electrons by pre-localization due to the band-structure properties. Another known source of …

We have investigated the temperature-dependent evolution of electronic structures and
magnetic properties of an itinerant ferromagnet SrRuO 3, employing the combined scheme …

We report a detail theoretical study of the electronic structure and phase stability of transition
metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B 1 structure by …

We present theoretical results on the high-temperature phase stability and phonon spectra
of paramagnetic bcc iron which explicitly take into account many-body effects. Several …

We report a theoretical study of the effect of electron-electron interactions and Sr doping on
the electronic structure of infinite-layer (Nd, Sr) NiO 2 using the DFT+ dynamical mean-field …

We study the impact of lattice vibrations on magnetic and electronic properties of
paramagnetic bcc and fcc iron at finite temperature, employing the disordered local …

We study electron correlations and their impact on magnetic properties of bcc vanadium by a
combination of density functional and dynamical mean-field theory. The calculated uniform …

To estimate the Curie temperature of metallic magnets from first principles, we develop a
local force method for the tight-binding model having spin-dependent hopping derived from …