Related papers: Predicting magnetism with first-principles AI
A quantum Monte Carlo method combining update of the loop algorithm with the global flip of the world line is proposed as an efficient method to study the magnetization process in an external field, which has been difficult because of…
Either in bulk form, or when exfoliated into atomically thin crystals, layered transition metal dichalcogenides are continuously leading to the discovery of new phenomena. The latest example is provided by 1T'-WTe$_2$, a semimetal recently…
The co-occurrence of phase transitions with local and global order parameters, such as the entangled magnetization and topological invariant, is attractive but has been seldom realized experimentally. Here, by using high-pressure in-situ…
Altermagnets, a newly discovered class of materials, exhibit zero net magnetization while hosting spin-split electronic bands. However, monolayer altermagnets maintain degenerate band gaps at the high-symmetry X and Y points in the…
Spin-driven multiferroics exhibit strong magnetoelectric coupling, with notable polarization changes under a magnetic field, but these effects are usually limited to high-Z magnetic insulators with low electronic polarization. In this work,…
We propose an insulating 2D phase of IrO$_{2}$, predicted by $\textit{ab initio}$ evolutionary algorithms. The predicted phase is a van der Waals crystal, in which Ir forms a triangular lattice, and is energetically competitive with the…
We investigate metal-insulator transitions on an interacting two-dimensional Dirac fermion system using the determinant quantum Monte Carlo method. The interplay between Coulomb repulsion, disorder and magnetic fields, drives the otherwise…
We present quantum Monte Carlo results for the field and temperature dependence of the magnetization and the spin-lattice relaxation rate $1/T_1$ of a two-dimensional $S=1/2$ quantum Heisenberg ferromagnet. The Monte Carlo method, which…
The Ising model is a simple statistical model for ferromagnetism. There are analytic solutions for low dimensions and very efficient Monte Carlo methods, such as cluster algorithms, for simulating this model in special cases. However most…
Identifying the magnetic state of materials is of great interest in a wide range of applications, but direct identification is not always straightforward due to limitations in neutron scattering experiments. In this work, we present a…
The current status and prospects of research on ferromagnetism in semiconductors are reviewed. The question of the origin of ferromagnetism in europium chalcogenides, chromium spinels and, particularly, in diluted magnetic semiconductors is…
Generalized rules for building and flipping clusters in the quantum Monte Carlo loop algorithm are presented for the XXZ-model in a uniform magnetic field along the Z-axis. As is demonstrated for the Heisenberg antiferromagnet it is…
Two-dimensional (2D) materials enable new types of magnetic and electronic phases mediated by their reduced dimensionality like magic-angle induced phase transitions, 2D Ising antiferromagnets and ferromagnetism in 2D atomic layers and…
The coupling between ferroelectrics and magnetism presents a promising avenue for low-dissipation spintronic devices. However, such couplings remain rare, and the direct realization of magnetic order driven by ferroelectric switching in…
Ferromagnetism (FM) is the cornerstone of permanent magnets, data storage and other technologies that directly impact our everyday life by their implementation in standard applications and devices. When downscaling bulk materials into their…
The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co$_{2}$FeSi, Co$_{2}$FeAl, Co$_{2}$MnSi and Co$_{2}$MnAl are investigated by means of {\em ab initio} calculations in combination with Monte Carlo…
We report results of a Monte Carlo study of doped, diluted magnetic semiconductors in the low carrier density (insulating) regime. We find that the system undergoes a transition from a paramagnet at high temperatures to a ferromagnet at low…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…
Multiferroic materials provide robust and efficient routes for the control of magnetism by electric fields, which has been diligently sought after for a long time. The two-dimensional (2D) vdW multiferroics is a more exciting endeavour. To…
Altermagnets (AMs) are a recently identified class of unconventional collinear compensated antiferromagnets that exhibit momentum-dependent spin splitting despite having zero net magnetization. This unconventional magnetic order gives rise…