Related papers: Predicting the Curie temperature of ferromagnets u…
Magnetic properties of four sigma-phase Fe_(100-x)V_x samples with 34.4<x<55.1 were investigated by Mossbauer spectroscopy and magnetic measurements in the temperature interval 5-300 K. Four magnetic quantities viz. hyperfine field, Curie…
Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and…
Self consistent renormalization theory of itinerant ferromagnets is used to calculate the Curie temperature of clusters down to approximately 100 atoms in size. In these clusters the electrons responsible for the magnetic properties are…
The Pair Approximation method is applied to studies of the bilayer and multilayer magnetic systems with simple cubic structure. The method allows to take into account quantum effects related with non-Ising couplings. The paper adopts the…
Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Neel temperature of a layered anti-ferromagnet iron di-chloride…
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…
The electronic structure of diluted (Ga,Mn)As magnetic semiconductors in the presence of As-antisites and magnetic disorder is studied within the framework of the local spin density approximation. Both the chemical and magnetic disorders…
Predicting the critical temperature $T_c$ of new superconductors is a notoriously difficult task, even for electron-phonon paired superconductors for which the theory is relatively well understood. Early attempts by McMillan and Allen and…
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Recent realizations of intrinsic magnetic order in truly two-dimensional materials have opened new avenues in the fundamental knowledge and spintronic applications. Here we develop an anisotropic Heisenberg model with relativistic exchange…
The electronic structure and magnetic exchange interactions in pure and V-doped Fe16N2 are studied within the framework of density functional theory. The Curie temperatures were obtained with both mean field approximation (MFA) as well as…
Thermally driven transitions between ferromagnetic and paramagnetic phases are characterized by critical behavior with divergent susceptibilities, long-range correlations, and spin dynamics that can span kHz to GHz scales as the material…
Half-metallicity (HM) offers great potential for engineering spintronic applications, yet only few magnetic materials present metallicity in just one spin channel. In addition, most HM systems become magnetically disordered at temperatures…
A density functional theory of ferromagnetism in heterostructures of compound semiconductors doped with magnetic impurities is presented. The variable functions in the density functional theory are the charge and spin densities of the…
The genesis of the Curie-Weiss magnetic response observed in most transition metals that are Fermi liquids at low temperatures has been an enigma for decades and has not yet been fully explained from microscopic principles. We show on the…
We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…