Related papers: Interatomic forces for transition metals including…
Magnetic skyrmions are promising candidates for future information storing and processing devices. There are different routes for stabilizing the skyrmions. Understanding the interplay mechanism between different scenarios of skyrmion…
This work analyzes the behavior of the interface between a ferromagnetic material and an alter-magnet. We use a well-established line of arguments based on electronic mean-field calculations to show that new surface phenomena that lead to…
We study the emergence of itinerant ferromagnetism in an ultra-cold atomic gas with a variable mass ratio between the up and down spin species. Mass imbalance breaks the SU(2) spin symmetry leading to a modified Stoner criterion. We first…
Motivated by weak ferromagnetism (FM) in a $\tau$-type molecular conductor ($\tau$-MC), we examine its mechanism using a two-band extended Hubbard model. Applying the random phase approximation, we elucidate the uniform spin and charge…
The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
A unified thermodynamic framework for characterization of functional materials is developed. This framework encompasses linear reversible and irreversible processes with thermal, electrical, magnetic, and/or mechanical effects coupled. The…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
Near zero temperature, quantum magnetism can non-trivially arise from short-range interactions, but the occurrence of magnetic order depends crucially on the interplay of interactions, lattice geometry, dimensionality and doping. Even…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
In this work, we propose a path integral-inspired formalism for computing the quantum thermal expectation values of spin systems, when subject to magnetic fields that can be time-dependent and can accommodate the presence of Heisenberg…
We present general expressions for the magnetic transition rates in beam Electron Paramagnetic Resonance (EPR) experiments of anisotropic spin systems in the solid state. The expressions apply to general spin centers and arbitrary…
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimization of local magnetic moments significantly increases the…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
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 exchange interaction among electrons is one of the most fundamental quantum mechanical interactions in nature and underlies any magnetic phenomena from ferromagnetic ordering to magnetic storage. The current technology is built upon a…
Electrostatic field matching (EFM) has recently appeared as a novel physics-inspired paradigm for data generation and transfer using the idea of an electric capacitor. However, it requires modeling electrostatic fields using neural…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…