相关论文: Ab-initio based models for temperature-dependent m…
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…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
Experiments showed that solute Mn in bcc iron is in antiferromagnetic (AFM) coupling with iron neighbours below 2 at.% Mn, but is in ferromagnetic (FM) coupling at higher concentrations. Surprisingly, although Mn is an important alloying…
Intermetallic compounds R2Fe17 are perspective for applications as permanent magnets. Technologically these systems must have Curie temperature Tc much higher than room temperature and preferably have easy axis anisotropy. At the moment…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…
Composite quantum materials are the ideal examples of multifunctional systems which simultaneously host more than one novel quantum phenomenon in physics. Here, we present a combined theoretical and experimental study to demonstrate the…
Ni-Mn based ternary Heusler compounds have drawn attentions lately as significant magneto-caloric effects in some of them have been observed. Substitution of Ni and Mn by other $3d$ transition metals in controlled quantity have turned out…
In this study, we have considered the three dimensional mixed ferro-ferrimagnetic ternary alloy model of the type AB$_{p}$C$_{1-p}$ where the A and X (X=B or C) ions are alternately connected and have different Ising spins S$^{A}$=3/2,…
Various techniques can be employed to determine the temperature of magnetic transformation, whether it be the Curie or Neel temperature. The standard procedure typically involves creating alloys with defined compositions and performing…
We study the momentum- and temperature dependencies of magnetic susceptibilities and magnetic exchange in paramagnetic fcc iron by a combination of density functional theory and supercell dynamical mean-field theory (DFT+DMFT). We find that…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
In this study, we considered a large set of materials that are closely related to orthorhombic Fe$_3$C (cementite) with the aim of characterizing trends in their intrinsic magnetic properties and identifying alloys that are optimal for…
A lattice spin-fermion model for diluted magnetic semiconductors (DMS) is investigated numerically, improving on previously used mean-field (MF) approximations. Curie temperatures are obtained varying the Mn-spin x and hole n densities, and…
We present the studies of structural, electrical, and magnetic properties of bulk Cd$_{1\textrm{-}x}$Mn$_{x}$GeAs$_{2}$ crystals with low Mn content, $x$, varying from 0 to 0.037. The studied samples have excellent crystallographic quality…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
Even though the Hubbard model is one of the most fundamental models of highly correlated electrons, analytical and numerical data describing its thermodynamics at nonzero magnetization are relatively scarce. We present a detailed…
A spin-1/2 Ising model, defined in the body centered cubic lattice, is used to describe some of the thermodynamic properties of Fe$_p$-Al$_q$ alloys, with $p+q=1$. The model assumes, besides the nearest-neighbor exchange coupling, the…
Noncollinear magnetic moments in antiferromagnets (AFM) lead to a complex behavior of electrical transport, even to a decreasing resistivity due to an increasing temperature. Proper treatment of such phenomena is required for understanding…