Related papers: First-principles dynamical CPA to finite-temperatu…
We present a semi-analytic theory for the Curie temperature in diluted magnetic semi-conductors that treats disorder effects exactly in the effective Heisenberg Hamiltonian, and spin fluctuations within a local RPA. The exchange couplings…
We have employed the generalized Bloch theorem to evaluate the spin stiffness constants of 3$d$ transition metals (bcc-Fe, fcc-Co, and fcc-Ni) within the linear combination of pseudo-atomic orbitals (LCPAO). The spin stiffness constants…
We present a theory for carrier induced ferromagnetism in diluted magnetic semi-conductor (DMS). Our approach treats on equal footing quantum fluctuations within the RPA approximation and disorder within CPA. This method allows for the…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
We study the finite temperature properties of the gauge theory of nonrelativistic fermions by using RPA and ladder approximation. This gauge theory is relevant to two interesting systems: high-Tc superconductivity and electrons in the…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
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)…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
An analysis of the magnetocaloric properties of the pure and substituted Fe2P compounds is made based on KKR-CPA electronic structure calculations and magnetisation M(H,T) measurements. The computed electronic densities of states and…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…
We present a generalization of the spin-fluctuation theory of magnetism which allows us to treat the full rotational invariance of the exchange interaction. The approach is formulated in terms of the local density approximation plus…
Self - consistent temperature dependence of the average magnetization in quantum Heisenberg ferromagnet is obtained as a first approximation of perturbation theory on an inverse radius by application of the functional method for quantum…
The magnetic properties of dilute magnetic semiconductors (DMS) are calculated from first-principles by mapping the ab initio results on a classical Heisenberg model. It is found that the range of the exchange interaction in (Ga, Mn)N is…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
Employing the state-of-the-art Density Functional Theory with both GGA and hybrid HSE06 functional along with the incorporation of spin-orbit coupling, we have engineered stable room temperature ferromagnetism in non-magnetic LaH$_3$…
In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This…
Finite temperature effects in electromagnetic transitions in nuclei contribute to many aspects of nuclear structure and astrophysically relevant nuclear reactions. While electric dipole transitions have already been extensively studied, the…
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecular dynamics models scale unfavourably with temperature and…