相关论文: Ab-initio based models for temperature-dependent m…
A brief review of theory of ferromagnetism of dilute magnetic semiconductors of the form (A,Mn)B based on the double exchange model is first given. A systematic investigation of the phenomena extending the current theory is outlined. We…
The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…
Debye temperature, $\Theta_D$, of Fe-rich Fe$_{100-x}$Cr$_x$ disordered alloys with $0\le x \le 22.3$ was determined from the temperature dependence of the central shift of M\"ossbauer spectra recorded in the temperature range of 60 -- 300…
Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on temperature, so the calculations must account for thermally…
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…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
While the zero-temperature properties of harmonically trapped cold few-atom systems have been discussed fairly extensively over the past decade, much less is known about the finite-temperature properties. Working in the canonical ensemble,…
Understanding the effects of electron-electron interactions in half metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance…
We performed first-principles calculations at finite temperatures to investigate the temperature dependence of the magnetic properties, such as exchange stiffness constants and Curie temperatures, of Co2MnZ (Z= Si, Al) assuming L21 and B2…
The Fe$_5$PB$_2$ compound offers tunable magnetic properties via the possibility of various combinations of substitutions on the Fe and P-sites. Here, we present a combined computational and experimental study of the magnetic properties of…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
The Quantum Monte Carlo method for spin 1/2 fermions at finite temperature is formulated for dilute systems with an s-wave interaction. The motivation and the formalism are discussed along with descriptions of the algorithm and various…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
Hybrid magnonic quantum systems have drawn increased attention in recent years for coherent quantum information processing, but too large magnetic damping is a persistent concern when metallic magnets are used. Their intrinsic damping is…
Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material…
We report on Monte Carlo studies of the kinetic exchange model for (III,Mn)V ferromagnetic semiconductors in which S=5/2 local moments, representing Mn^{2+} ions, are exchange coupled to band electrons. We treat the Mn^{2+}$ spin…
Differential scanning calorimetry (DSC) and magnetic measurements were performed to study the influence of ferromagnetic 3-d transition elements Fe and Co on structural and magnetic properties of ferromagnetic shape memory alloys Ni2MnGa.…
We study the effect of the non-magnetic 3\textit{d} atoms on the magnetic properties of the half-metallic (HM) semi-Heusler alloys Co$_{1-x}$Cu$_{x}$MnSb and Ni$_{1-x}$Cu$_{x}$MnSb ($0 \leq x \leq 1$) using first-principles calculations. We…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…