Related papers: First-principles dynamical CPA to finite-temperatu…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of homogeneous random alloys that is independent on the…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
We introduce a new approach to the periodic Anderson model (PAM) that allows a detailed investigation of the magnetic properties in the Kondo as well as the intermediate valence regime. Our method is based on an exact mapping of the PAM…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
A method for the calculations of the Gilbert damping parameter $\alpha$ is presented, which based on the linear response formalism, has been implemented within the fully relativistic Korringa-Kohn-Rostoker band structure method in…
First-principles studies were performed on two Mn-based ferrimagnetic Heusler compounds with L21 and B2 structures, that is, Mn2VZ (Z = Al or Ga). The aim was to investigate their magnetic properties, electronic structures, and…
The Hubbard model on fcc-type lattices is studied in the dynamical mean-field theory of infinite spatial dimensions. At intermediate interaction strength finite temperature Quantum Monte Carlo calculations yield a second order phase…
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We apply four different models, including physically relevant…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
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…
A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good…