Related papers: Orbital Kondo Effect in $CrO_{2}$: A LSDA+DMFT Stu…
Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…
The extent to which quantum criticality drives the physics of iron pnictides is a central question in the field. Earlier theoretical considerations were based on an effective field theory, and the proposed realization in P-doped iron…
In search of the ferromagnetic insulators for spintronic device applications, we have studied the electronic, optical, and magnetic properties ofLa2CrNiO6(LCNO) using the first principle density functional theory (DFT)and monte carlo…
We present a microscopic theory of carrier-induced ferrimagnetism in metallic double perovskite compounds such as ${\rm Sr}_{2}{\rm FeMoO}_{6}$ and ${\rm Sr}_{2}{\rm FeReO}_{6}$ which have recently attracted intense interest for their…
Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $\alpha$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
The very first dynamical implementation of the combined GW and dynamical mean field scheme "GW+DMFT" for a real material was achieved recently [J.M. Tomczak et al., Europhys. Lett. 100 67001 (2012)], and applied to the ternary transition…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
We analyze the physics of a one-orbital Anderson impurity model in a two-dimensional electron gas in the presence of Rashba spin-orbit (RSO) interactions in the Kondo regime. The spin SU(2) symmetry breaking results in an effective two-band…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half-filling is studied within cellular dynamical mean field theory for square and triangular lattices. Finite-temperature exact…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a momentum dependent ``external'' self-energy S(k). This external self-energy describes non-local dynamical correlations…
We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean field theory (DMFT) and the local density approximation +U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated…
In this work, we study the effects of a transverse magnetic field in a Kondo lattice model with two $f$ orbitals interacting with the conduction electrons. The $f$ electrons that are present on the same site interact through Hund's…