Related papers: Dynamical CPA and Tight-Binding LMTO Approach to C…
We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation…
We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…
The standard model of Mn doping in GaAs is subjected to a coherent potential approximation (CPA) treatment. Transport coefficients are evaluated within the linear response Kubo formalism. Both normal (NHE) and anomalous contributions (AHE)…
The off-diagonal disorder caused by random spin orientations in the paramagnetic (PM) state of the double exchange (DE) model is described by using the coherent-potential-approximation (CPA), which is combined with the variational…
We introduce the Hamiltonian to describe narrow band electrons. The physics of driving forces towards ferromagnetism is re-examined. Using different approximations it has been shown that the magnetic moments created by inter-site…
Recent theories of hot-electron relaxation in dense hydrogen or deuterium are examined in the light of recent molecular-dynamics simulations as well as various theoretical developments within the two-temperature model. The theoretical work…
In the paper the Pair Approximation (PA) method for studies of the site-diluted spin-1/2 systems of arbitrary dimensionality with the long-range ferromagnetic interactions is adopted. The method allows to take into account arbitrary…
The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi…
Using closed-time path two-particle irreducible coarse-grained effective action (CTP 2PI CGEA) techniques, we study the response of an open interacting electronic system to time-dependent external electromagnetic fields. We show that the…
We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened…
Applying the local density and dynamical mean field approximations to paramagnetic \gamma-iron we revisit the problem of theoretical description of magnetic properties in a wide temperature range. We show that contrary to \alpha-iron, the…
Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We present a theory to model carrier mediated ferromagnetism in concentrated or diluted local moment systems. The electronic subsystem of the Kondo lattice model is described by a combined equation of motion / coherent potential…
We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and…
We have investigated the magnetic properties of Fe, Co, and Ni at finite temperatures on the basis of the first-principles dynamical coherent potential approximation (CPA) in order to clarify the role of the exchange interaction energy…
Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
Local(multiplicative) effective potential energy theories of electronic structure comprise the transformation of the Schr{\"o}dinger equation for interacting fermi systems to model noninteracting fermi or bose systems whereby the equivalent…
Criticality in models of correlated electrons emerges in proximity of a low-temperature singularity in a two-particle Green function. Such singularities are generally related to a symmetry breaking of the one-particle self-energy. A…