Related papers: First-principles dynamical CPA to finite-temperatu…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
The magnetic properties of the diluted magnetic semiconductors (DMS) (Ga, Mn)As and (Ga, Mn)N are investigated by means of an effective Heisenberg model, whose exchange parameters are obtained from first-principle calculations. The…
We compute the energies and transition probabilities for low excitations in the one dimensional antiferromagnetic spin-1/2 Heisenberg model by means of the recursion method. We analyse finite size effects in the euclidian time…
We formulate statistical mechanics for the mixed diamond chain with spins of magnitudes 1 and 1/2. Owing to a series of conservation laws, any eigenstate of this system is decomposed into eigenstates of finite odd-length spin-1 chains. The…
We propose a first-principles formulism for system with spin fluctuations and apply it to the ordered Fe3Pt to uncover the Invar anomalies, including negative thermal expansion and spontaneous magnetization. The theory has coherently…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
We present a many-body approach to the electronic and magnetic properties of the (multiband) Kondo-lattice model with ferromagnetic interband exchange. The coupling between itinerant conduction electrons and localized magnetic moments…
We present a phenomenological theory for the ferromagnetic transition temperature, the magnetic susceptibility at high temperatures, and the structural distortion in the La$_{1-y}$(Ca$_{1-x}$Sr$_{x}$)$_{y}$MnO$_{3}$ system. We construct a…
We report structural and physical properties of the single crystalline ${\mathrm{Ca}}{\mathrm{Mn}}_{2}{\mathrm{P}}_{2}$. The X-ray diffraction(XRD) results show that ${\mathrm{Ca}}{\mathrm{Mn}}_{2}{\mathrm{P}}_{2}$ adopts the trigonal…
We study symmetry restoration at finite temperature in the theory of a charged scalar field interacting with a constant, external magnetic field. We compute the finite temperature effective potential including the contribution from ring…
The electronic properties, exchange interactions, finite-temperature magnetism, and transport properties of random quaternary Heusler Ni$_{2}$MnSn alloys doped with Cu- and Pd-atoms are studied theoretically by means of {\it ab initio}…
Consistent perturbation theory for thermodynamical quantities in type II superconductors in magnetic field at low temperatures is developed. It is complementary to the existing expansion valid at high temperatures. Magnetization and…
Finite temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the…
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…
The magnetic properties of Ce in the $\alpha$ and $\gamma$ phase are calculated within the LDA+DMFT approach. The magnetic susceptibility in these two phases shows a similar behavior over a wide temperature range: a Curie-Weiss law at high…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Structural and magnetic properties have been studied for polycrystalline Zn_{1-x}TM_xO, where TM (transition metal ions) = Mn, Fe, and Co. No bulk ferromagnetism was observed for single-phase materials, contrary to the existing theories.…
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa--Kohn--Rostoker multiple…
Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless…