Related papers: Benchmarking First-Principles Approaches for Extra…
Calculations of stable and metastable magnetic states as well as minimum energy paths for transitions between states are carried out using a noncollinear extension of the multiple-impurity Alexander-Anderson model and a magnetic force…
The 2-d spin 1/2 Heisenberg antiferromagnet with exchange coupling $J$ is investigated on a periodic square lattice of spacing $a$ at very small temperatures using the loop-cluster algorithm. Monte Carlo data for the staggered and uniform…
We present an effective field theory (EFT) at leading order to describe light single-$\Lambda$ hypernuclei. Owing to the weak $\Lambda$ binding and to the $\Lambda N$ short interaction range, meson exchange forces are approximated by…
We calculate the ground-state of a two-dimensional electron gas in a short-period lateral potential in magnetic field, with the Coulomb electron-electron interaction included in the Hartree-Fock approximation. For a sufficiently short…
Interactions of two-dimensional MXene sheets and electron beam of (scanning) transmission electron microscope are studied via first-principles calculations. We simulated the knock-on displacement threshold for Ti$_3$C$_2$ MXene sheet via ab…
Shrinking spintronic devices to the nanoscale ultimately requires localized control of individual atomic magnetic moments. At these length scales, the exchange interaction plays important roles, such as in the stabilization of…
Combining strong magnetic anisotropy with strong exchange interaction is a long standing goal in the design of quantum magnets. The lanthanide complexes, while exhibiting a very strong ionic anisotropy, usually display a weak exchange…
The magnetization behaviour of the soft Cobalt Ferrite-hard Strontium Ferrite nanocomposite is tuned from the non exchange spring nature to the exchange spring nature, by controlling the particle size of the soft Cobalt Ferrite in the…
Motivated by the on-going discussion on the nature of magnetism in the quantum Ising chain CoNb$_2$O$_6$, we present a first-principles-based analysis of its exchange interactions by applying an \textit{ab initio} approach with additional…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…
We present a micromagnetic approach to exchange bias (EB) in ferromagnetic (FM)/antiferromagnetic (AFM) thin film systems with a small number of irreversible interfacial magnetic moments. We express the exchange bias field $H_{EB}$ in terms…
Ground state magnetic properties of the spin-dependent Falicov-Kimball model (FKM) are studied by incorporating the intrasite exchange correlation J (between itinerant $d$- and localized $f$- electrons) and intersite (superexchange)…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
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…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Two-dimensional (2D) magnets host a wide range of exotic magnetic textures, whose low-energy excitations and finite-temperature properties are typically described by effective spin models based on Heisenberg-like Hamiltonians. A key…
We analyze the magnetostriction effect occurring in the magneto-sensitive elastomers (MSEs) containing inhomogeneously magnetized particles. As it was shown before, the expression for the interaction potential between two magnetic spheres,…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…