Related papers: Orbital Kondo Effect in $CrO_{2}$: A LSDA+DMFT Stu…
We present electronic structure calculations of a CrO$_{2}$ compound in the paramagnetic state within the computational scheme of density-functional theory combined with dynamical mean-field theory. We find that CrO$_{2}$ in the…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
The magnetic properties of transition-like metals are discussed within the single site approximation, which is a picture to take into account electron correlations. The metal is described by two hybridized bands one of which includes…
Band structure calculations of CrO2 carried out in the LSDA+U approach reveal a clear picture of the physics behind the metallic ferromagnetic properties. Arguments are presented that the metallic ferromagnetic oxide CrO2 belongs to a class…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
Motivated by the search for design principles of rare-earth-free strong magnets, we present a study of electronic structure and magnetic properties of the ferromagnetic metal Fe3GeTe2 within local density approximation (LDA) of the density…
The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition…
The anisotropic two-orbital Hubbard model with different bandwidths and degrees of frustration in each orbital is investigated in the framework of both single-site dynamical mean-field theory (DMFT) as well as its cluster extension (DCA)…
We introduce a two-band Kondo-lattice model to describe ferromagnetic half-metals with local magnetic moments. In a model study, the electronic and magnetic properties are presented by temperature dependent magnetization curves,…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…
RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
Motivated by emergent phenomena at oxide surfaces and interfaces, particularly those involving transition metal oxides with perovskite crystal structure such as LaTiO3/SrTiO3, we examine the ferromagnetic Kondo lattice model (FKLM) in the…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…