Related papers: First-principles dynamical CPA to finite-temperatu…
We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and…
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…
We present a theory based on Green's function formalism to study magnetism in disordered Heisenberg systems with long range exchange integrals. Disordered Green's function are decoupled within Tyablicov scheme and solved with a CPA method.…
We introduce a new aproximation scheme for the periodic Anderson model (PAM). The modified alloy approximation represents an optimum alloy approximation for the strong coupling limit, which can be solved within the CPA-formalism.…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
We present the theoretical study of thermodynamical properties of fcc-Cu(001) substrate covered by iron-cobalt monolayer as well as by incomplete iron layer. The effective two-dimensional Heisenberg Hamiltonian is constructed from first…
We present a data set of calculated Curie temperatures for the main-phase compounds of rare-earth permanent magnets. We employ ab initio electronic structure calculations for the itinerant ferromagnetism and an effective spin model for the…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
The zinc-blende GaAs-based III-V diluted magnetic semiconductors (DMS)are studied in the coherent potential approximation(CPA). In this work, we use the exact Hilbert transformation of the face-centered cubic(fcc) density of states (DOS),…
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…
Density functional theory has demonstrated remarkable predictive power in calculating magnetic properties at zero temperature. At finite temperatures, thermally excited phonons may affect magnetism. Efficient ab-initio methods to calculate…
We investigate ferromagnetism in the periodic Anderson model with diagonal disorder. Using dynamical mean-field theory in combination with the modified perturbation theory, the disorder can be included in the calculation consistently, which…
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…
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 present a method to correct the magnetic properties of itinerant systems in local spin density approximation (LSDA) and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system, Ni$_{3}$Al. We…
The prospects of half-metallic ferromagnetism being induced by the incorporation of C atoms into alkaline-earth-metal-oxides are investigated by the first principle calculation. The origin of the ferromagnetism is discussed through the…
We develop a finite-temperature perturbation theory for quasi-one-dimensional quantum spin systems, in the manner suggested by H.J. Schulz (1996) and use this formalism to study their dynamical response. The corrections to the random-phase…
We propose a data-assimilation method for evaluating the finite-temperature magnetization of a permanent magnet over a high-dimensional composition space. Based on a general framework for constructing a predictor from two data sets…