Related papers: Dynamical mean-field approach to materials with st…
Recent density functional theory (DFT) calculations for KFe2As2 have shown to be insufficient to satisfactorily describe angle-resolved photoemission (ARPES) measurements as well as observed de Haas van Alphen (dHvA) frequencies. In the…
It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…
Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and…
Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered Li$_x$MnO$_2$ as a function of $x$, the state of charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$…
A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal oxides. For fixed value of the local Coulomb repulsion,…
In this Letter we report the first LDA+DMFT results (method combining Local Density Approximation with Dynamical Mean-Field Theory) for spectral properties of superconductor LaFePO. Calculated {\bf k}-resolved spectral functions reproduce…
Dynamical mean-field theory (DMFT) provides an optimal local approximation for correlated lattice systems by mapping the lattice onto a self-consistent effective impurity model. To account for the missing long-range correlations, we propose…
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
Density of states, dynamic (optical) conductivity and phase diagram of strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT+\Sigma…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
We address the steady-state behavior of a system consisting of several correlated monoatomic layers sandwiched between two metallic leads under the influence of a bias voltage. In particular, we investigate the effect of the local Hubbard…
We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field…
The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and…
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…
We give an elementary introduction to a recent diagrammatic extension of dynamical mean field theory (DMFT) coined dynamical vertex approximation (D$\Gamma$A). This approach contains the important local correlations of DMFT, giving, among…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…