First Principles Heisenberg Models of 2D magnetic materials: The Importance of Quantum Corrections to the Exchange Coupling

Abstract

Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy mapping between density functional theory and a classical Heisenberg model. However, for two-dimensional systems the eigenenergies of the Heisenberg model may differ significantly from the classical approximation, which leads to modified expressions for exchange parameters. Here we demonstrate that density functional theory yields local magnetic moments that are in accordance with strongly correlated anti-ferromagnetic eigenstates of the Heisenberg Hamiltonian. This implies that density functional theory provides a description of these states that conforms with the quantum mechanical eigenstates of the model. We then provide expressions for exchange parameters based on a proper eigenstate mapping to the Heisenberg model and find that they are typically reduced by 10 % compared to a classical analysis. Finally, we calculate the corrections to critical temperature for magnetic ordering for a previously predicted set of two-dimensional ferromagnetic insulators and find that the inclusion of quantum effects may reduce the predictions of critical temperatures by up to 7 %.

arXiv commentVersion 3. Modified expression for single-ion anisotropy to make the sign of the spin-wave consistent with the sign of the magnetic anisotropy. Numbers in tables changed slightly according to the modification

References in corpus (18)

• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Magnetic 2D materials and heterostructures
• Two-Dimensional Itinerant Ising Ferromagnetism in Atomically thin Fe3GeTe2
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Controlling magnetism in 2D CrI3 by electrostatic doping
• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• Electric-field control of magnetism in few-layered van der Waals magnet
• Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
• Voltage Control of a van der Waals Spin-Filter Magnetic Tunnel Junction
• Calculating critical temperatures for ferromagnetic order in two-dimensional materials
• A general approach for the synthesis of two-dimensional binary compounds
• Anisotropic-Exchange Magnets on a Triangular Lattice: Spin Waves, Accidental Degeneracies, and Dual Spin Liquids
• High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations
• Designing in-plane heterostructures of quantum spin hall insulators from first principles: 1T'-MoS2 with adsorbates
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids
• Exchange interactions and Curie temperatures in Cr-based alloys in Zinc Blende structure: volume- and composition-dependence from first-principles calculations

Cited by in corpus (12)

• Recent Progress of the Computational 2D Materials Database (C2DB)
• Two-dimensional altermagnets from high throughput computational screening: symmetry requirements, chiral magnons and spin-orbit effects
• High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
• Magnetic anisotropy and exchange interactions of two-dimensional FePS${}_3$, NiPS${}_3$ and MnPS${}_3$ from first principles calculations
• Two-dimensional ferroelectrics from high throughput computational screening
• Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
• Antiferromagnetism in two-dimensional materials: progress and computational challenges
• Plane wave implementation of the magnetic force theorem for magnetic exchange constants: Application to bulk Fe, Co and Ni
• Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
• Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions -- a first principles study of MnBi
• Beyond the random phase approximation for calculating Curie temperatures in ferromagnets: application to Fe, Ni, Co and monolayer CrI3
• Magnetic domain wall dynamics under external electric field in bilayer CrI${}_3$