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We have investigated the temperature (T)-dependent evolution of electronic structures and magnetic properties of an itinerant ferromagnet SrRuO3, employing the combined scheme of the density functional theory and the dynamical mean-field theory (DFT+DMFT). The inclusion of finite dynamical correlation effects beyond the DFT well describes not only the incoherent hump structure observed in the photoemission experiment but also the T-dependent magnetic properties in accordance with experiments. We have shown that the magnetization of SrRuO3 evolves with the Stoner behavior below the Curie temperature (Tc), reflecting the weak itinerant ferromagnetic behavior, but the local residual magnetic moment persists even above Tc, indicating the local magnetic moment behavior. We suggest that the ferromagnetism of SrRuO3 has dual nature of both weak and local moment limits, even though the magnetism of SrRuO3 is more itinerant than that of Fe.
We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization between C
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order error in th
We present a theoretical investigation of the electronic structure of rutile (metallic) and M$_1$ and M$_2$ monoclinic (insulating) phases of VO$_2$ employing a fully self-consistent combination of density functional theory and embedded dynamical mea
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material NdNiO$_2$ using di
Spectral properties of fcc-Ce have been calculated in frames of modern DFT+DMFT method with Hybridization expansion CT-QMC solver. The influence of Hunds exchange and spin-orbit coupling (SOC) on spectral properties of Ce were investigated. SOC is re