相关论文: Structural ${\gamma\textrm{-}\varepsilon}$ phase t…
We consider nonlocal correlations in iron in the vicinity of the $\alpha$-$\gamma$ phase transition within the spin-rotationally-invariant dynamical mean-field theory (DMFT) approach, combined with the recently proposed spin-fermion model…
We study paramagnetic - ferromagnetic transition due to exchange interaction between classical localized magnetic moments and conduction electrons. By solving the Dynamical Mean Field Approximation equations we find explicit formula for the…
The structure, magnetic and martensitic properties of Fe doped Ni-Mn-In magnetic shape memory alloys have been studied by differential scanning calorimetry, magnetization, resistivity, X-ray diffraction (XRD) and EXAFS. While…
Ferromagnetic shape memory alloys Ni$_{2+x}$Mn$_{1-x}$Ga were studied in the range of compositions $0.16 \le x \le 0.36$. Experimental phase diagram, constructed from differential scanning calorimetry, transport and magnetic measurements,…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
We present systematic theoretical investigations to explore the microscopic mechanisms leading to the formation of antiferromagnetism in Ru2MnZ (Z= Sn,Sb,Ge,Si) full Heusler alloys. Our study is based on first-principles calculations of…
High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the…
Zero-temperature or quantum phase transitions in itinerant electronic systems both with and without quenched disordered are discussed. Phase transitions considered include, the ferromagnetic transition, the antiferromagnetic transition, the…
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 machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…
We study magnon properties in terms of spin stiffness, Curie temperatures and magnon spectrum of Fe-Ni, Co-Ni and Fe-Co random alloys using a combination of electronic structure calculations and atomistic spin dynamics simulations.…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
High-entropy alloys (HEAs), and even medium-entropy alloys (MEAs), are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space.…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
We have investigated the interplay between the metal-insulator transition and ferromagnetism in $({\rm III}_{1-x},{\rm Mn}_x){\rm V}$ ferromagnetic semiconductors. Our study is based on a model in which $S=5/2$ Mn local moments are…
We investigate the metal insulator transitions at finite temperature for the Hubbard model with diagonal alloy disorder. We solve the dynamical mean field theory equations with the non crossing approximation and we use the coherent…
We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…
We report magnetization and differential thermal analysis measurements as a function of pressure accross the martensitic transition in magnetically superelastic Ni-Mn-In alloys. It is found that the properties of the martensitic…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…