Theory and simulations of critical temperatures in CrI3 and other 2D materials: Easy-axis magnetic order and easy-plane Kosterlitz-Thouless transitions

Abstract

The recent observations of ferromagnetic order in several two-dimensional (2D) materials have generated an enormous interest in the physical mechanisms underlying 2D magnetism. In the present prospective article we show that Density Functional Theory (DFT) combined with either classical Monte Carlo simulations or renormalized spin-wave theory can predict Curie temperatures for ferromagnetic insulators that are in quantitative agreement with experiment. The case of materials with in-plane anisotropy is then discussed and it is argued that finite size effects may lead to observable magnetic order in macroscopic samples even if long range magnetic order is forbidden by the Mermin-Wagner theorem.

Prospective on the computational aspects of magnetism in 2D. 10 pages

References in corpus (6)

• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• Suppression of magnetic ordering in XXZ-type antiferromagnetic monolayer NiPS3
• Evidence of Spin Frustration in Vanadium Diselenide Monolayer Magnet
• Microscopic origin of ferromagnetism in trihalides CrCl${}_3$ and CrI${}_3$
• First-Principles Evaluation of the Dzyaloshinskii--Moriya Interaction
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids

Cited by in corpus (28)

• Recent Progress of the Computational 2D Materials Database (C2DB)
• Meron-Like Topological Spin Defects in Monolayer CrCl3
• High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
• Orbitally-resolved ferromagnetism of monolayer CrI${}_3$
• Relativistic exchange interactions in CrX${}_3$ (X=Cl, Br, I) monolayers
• Magnetic anisotropy and exchange interactions of two-dimensional FePS${}_3$, NiPS${}_3$ and MnPS${}_3$ from first principles calculations
• Magnetic Anisotropy in Spin-3/2 with Heavy Ligand in Honeycomb Mott Insulators: Application to CrI${}_3$
• Great enhancement of Curie temperature and magnetic anisotropy in two-dimensional van der Waals magnetic semiconductor heterostructures
• Curie Temperature of Emerging Two-Dimensional Magnetic Structures
• Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling
• Critical behavior of ferromagnets CrI3, CrBr3, CrGeTe3, and anti-ferromagnet FeCl2: a detailed first-principles study
• Monolayer CrCl${}_3$ as an ideal Test Bed for the Universality Classes of 2D Magnetism
• Unified Treatment of Magnons and Excitons in Monolayer CrI${}_3$ from Many-Body Perturbation Theory
• Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
• Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI${}_3$ two-dimensional magnets
• Above-room-temperature ferromagnetism in ultrathin van der Waals magnet
• Antiferromagnetism in two-dimensional materials: progress and computational challenges
• Anisotropic magnetocaloric effect of CrI${}_3$: A theoretical study
• Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
• Dynamical correlations in single-layer CrI${}_3$
• Uniaxial pressure effects in the two-dimensional van-der-Waals ferromagnet CrI${}_3$
• Giant spin Nernst effect in a two-dimensional antiferromagnet due to magnetoelastic coupling-induced gaps and interband transitions between magnon-like bands
• High-harmonic generation in spin and charge current pumping at ferromagnetic or antiferromagnetic resonance in the presence of spin-orbit coupling
• First-principles study of the gap in the spin excitation spectrum of the CrI${}_3$ honeycomb ferromagnet
• Beyond the random phase approximation for calculating Curie temperatures in ferromagnets: application to Fe, Ni, Co and monolayer CrI3
• Electrically tunable room-temperature ferromagnetism in CrBr${}_3$
• The Pair Approximation method for the ferromagnetic Heisenberg model with spin $S=1$ and arbitrary range of interactions. Application for the magnetic semiconductor CrIAs
• Magnetic anisotropy and magnetic ordering of transition-metal phosphorus trisulfides