相关论文: Structural ${\gamma\textrm{-}\varepsilon}$ phase t…

Magnetic and electric properties of the Hubbard model with binary alloy disorder are studied within the dynamical mean--field theory. A paramagnet--ferromagnet phase transition and a Mott--Hubbard metal--insulator transition are observed…

We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…

We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…

Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…

We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…

We investigate the structural and magnetic properties of Mn$_{2}$FeGa for different phases(cubic, hexagonal and tetragonal) reported experimentally using density functional theory. The relative structural stabilities, and the possible phase…

A theory of the magnetic field driven (semi-)metal-insulator phase transition is developed for planar systems with a low density of carriers and a linear (i.e., relativistic like) dispersion relation for low energy quasiparticles. The…

Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered Li$_x$MnO$_2$ as a function of $x$, the state of charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the…

Rational material design by elemental substitution is useful in tailoring materials to have desirable properties. Here we consider three non-equivalent substitutional series based on Co$_2$FeGe, viz; (Co$_{2-\alpha}$Mn$_\alpha$)FeGe,…

LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…

The thermal-history dependence of the magnetoelastic transition in (Mn,Fe)2(P,Si) compounds has been investigated using high-resolution neutron diffraction. As-prepared samples display a large difference in paramagnetic-ferromagnetic…

A three-dimensional phase-field model is proposed for simulating the magnetic martensitic phase transformation. The model considers a paramagnetic cubic austenite to ferromagnetic tetragonal martensite transition, as it occurs in magnetic…

An analysis of the properties of half-doped manganites is presented. We build up the phase diagram of the system combining a realistic calculation of the electronic properties and a mean field treatment of the temperature effects. The…

In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…

Half-metallic ferromagnets (HMF) are on one of the most promising materials in the field of spintronics due to their unique band structure consisting of one spin sub-band having metallic characteristics along with another sub-band with…

Using Density Functional Theory (DFT) calculations and Monte-Carlo (MC) simulations, we investigate the recently reported magnetic transition in B2 Al-Cr-Co alloys. The Cr sublattice is alloyed with different amounts of Co in the…

Magnetic refrigeration can provide an environmentally friendly technology to reduce significantly the energy consumption of cooling devices. To retain the sustainability of the device, all parts must be made from abundant materials,…

The compound FeMnP$_{0.50}$Si$_{0.50}$ has been studied by magnetic measurements, M\"ossbauer spectroscopy and electronic structure and total energy calculations. An unexpected high magnetic hyperfine field for Fe atoms located at the…

Noncollinear metallic antiferromagnets, with their rapid spin dynamics, efficient spin transport, and distinctive spin textures, play a pivotal role in advancing the field of spintronics. In this study, we report a comprehensive…