Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations

Abstract

We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic workflow that employs spin spiral calculations and yields the magnetic order in terms of a two-dimensional ordering vector $\mathbf{Q}$. We then include spin-orbit coupling to extract the easy and hard axes for collinear structures and the orientation of spiral planes in non-collinear structures. Finally, for all predicted ferromagnets we compute the Dzyaloshinskii-Moriya interactions and determine whether or not these are strong enough to overcome the magnetic anisotropy and stabilise a chiral spin spiral ground state. These steps completely determines the ground state order within the spiralling ansatz. We find 58 ferromagnets, 21 collinear anti-ferromagnets, and 85 non-collinear ground states of which 15 are chiral spin spirals driven by Dzyaloshinskii-Moriya interactions. The results show that non-collinear order is in fact as common as collinear order in these materials and emphasise the need for detailed investigation of the magnetic ground state when reporting magnetic properties of new materials. Furthermore, non-collinear order typically breaks symmetries inherent to the lattice and may give rise to emergent properties such as multiferroicity, magnetoelectricity or second order optical effects that would be predicted as absent based on a collinear assumption.

arXiv comment15 pages, 11 figures

References in corpus (38)

• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• High-throughput electronic band structure calculations: challenges and tools
• Two-Dimensional Itinerant Ising Ferromagnetism in Atomically thin Fe3GeTe2
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• On the origin of magnetic anisotropy in two dimensional CrI${}_3$
• Linear spin wave theory for single-Q incommensurate magnetic structures
• Recent Progress of the Computational 2D Materials Database (C2DB)
• Giant momentum-dependent spin splitting in centrosymmetric low Z antiferromagnets
• Giant and nonreciprocal second harmonic generation from layered antiferromagnetism in bilayer CrI3
• Suppression of magnetic ordering in XXZ-type antiferromagnetic monolayer NiPS3
• Evidence for a single-layer van der Waals multiferroic
• Intrinsic 2D-XY ferromagnetism in a van der Waals monolayer
• Spin-flop transition in atomically thin MnPS${}_3$ crystals
• Raman fingerprint of two terahertz spin wave branches in a two-dimensional honeycomb Ising ferromagnet
• Calculating critical temperatures for ferromagnetic order in two-dimensional materials
• Exchange interaction parameters and adiabatic spin-wave spectra of ferromagnets: A "renormalized magnetic force theorem"
• Data-driven discovery of novel 2D materials by deep generative models
• High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations
• Imaging non-collinear antiferromagnetic textures via single spin relaxometry
• High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
• Role of higher-order exchange interactions for skyrmion stability
• Systematic derivation of realistic spin-models for beyond-Heisenberg solids
• Magnetic anisotropy and exchange interactions of two-dimensional FePS${}_3$, NiPS${}_3$ and MnPS${}_3$ from first principles calculations
• Screening magnetic two-dimensional atomic crystals with nontrivial electronic topology
• Curie Temperature of Emerging Two-Dimensional Magnetic Structures
• Two-dimensional ferroelectrics from high throughput computational screening
• Imaging and control of critical spin fluctuations in two-dimensional magnets
• Exchange interactions and local moment fluctuation corrections in ferromagnets at finite temperatures based on non-collinear density-functional calculations
• Theory and simulations of critical temperatures in CrI3 and other 2D materials: Easy-axis magnetic order and easy-plane Kosterlitz-Thouless transitions
• Exchange parameters and adiabatic magnon energies from spin-spiral calculations
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids
• Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
• Revealing room temperature ferromagnetism in exfoliated Fe${}_5$GeTe${}_2$ flakes with quantum magnetic imaging
• First Principles Heisenberg Models of 2D magnetic materials: The Importance of Quantum Corrections to the Exchange Coupling
• Plane wave implementation of the magnetic force theorem for magnetic exchange constants: Application to bulk Fe, Co and Ni
• Nano-scale collinear multi-Q states driven by higher-order interactions

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