Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory

Abstract

The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low temperatures, while density functional theory (DFT) calculations using exchange-correlation (XC) functional of the Generalized Gradient Approximation (GGA) have historically predicted the antiferromagnetic (AFM) dimer configuration. In this study, we utilize the ${\text{r}}^2\text{SCAN}$ functional, a variant of the Strongly Constrained and Appropriately Normed (SCAN) meta-GGA, to investigate the magnetic configurations of FeSe. It is found that ${\text{r}}^2\text{SCAN}$ predicts a stripe-AFM ground-state configuration with an anti-parallel spin alignment between layers. The energy difference between the parallel and anti-parallel inter-planar spin alignments is approximately 1.7 meV/atom, predicting a significant but previously unreported interlayer spin coupling not yet observed by experiments. The present study underscores the importance of accurate XC functionals, such as ${\text{r}}^2\text{SCAN}$, in predicting the magnetic ground-state configuration of complex materials like FeSe, highlighting its potential to predict magnetic interactions more reliably than traditional GGA functionals by adhering to exact constraints.

References in corpus (51)

• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• The Alloy Theoretic Automated Toolkit: A User Guide
• Interface induced high temperature superconductivity in single unit-cell FeSe films on SrTiO3
• Superconductivity in single-layer films of FeSe with a transition temperature above 100 K
• Nematic order in iron superconductors - who is in the driver's seat?
• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• Antiferromagnetic order and spin dynamics in iron-based superconductors
• Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3
• Pressure evolution of low-temperature crystal structure and bonding of 37 K $T_c$ FeSe superconductor
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• The Structural Phase Transition in FeSe (Fe1+dSe)
• Why Does Undoped FeSe Become A High Tc Superconductor Under Pressure?
• Orbital-driven nematicity in FeSe
• Effect of magnetic frustration on nematicity and superconductivity in Fe chalcogenides
• Crystal structure of the new FeSe1-x superconductor
• Bi-collinear antiferromagnetic order in the tetragonal $\alpha$-FeTe
• Dome-shaped magnetic order competing with high-temperature superconductivity at high pressures in FeSe
• Strong Interplay between Stripe Spin Fluctuations, Nematicity and Superconductivity in FeSe
• Origin of the tetragonal-to-orthorhombic (nematic) phase transition in FeSe: a combined thermodynamic and NMR study
• Rehabilitation of PBE-GGA for Layered Materials
• Nematicity and quantum paramagnetism in FeSe
• Magnetic ground state of FeSe
• Nematicity, magnetism and superconductivity in FeSe
• Pressure Induced Static Magnetic Order in Superconducting FeSe_1-x
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Coexistence of Superconductivity and Magnetism in FeSe_1-x under Pressure
• Antiferroquadrupolar and Ising-Nematic Orders of a Frustrated Bilinear-Biquadratic Heisenberg Model and Implications for the Magnetism of FeSe
• Strong cooperative coupling of pressure-induced magnetic order and nematicity in FeSe
• Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10
• The origin of nematic order in FeSe
• The role of decomposition reactions in assessing first-principles predictions of solid stability
• Where is the spectral weight in magnetic neutron scattering in the cuprates?
• Landscape of competing stripe and magnetic phases in cuprates
• Strong $(\pi ,0)$ spin fluctuations in $\beta$-FeSe observed by neutron spectroscopy
• Pressure-induced antiferromagnetic transition and phase diagram in FeSe
• Large electron-phonon interactions from FeSe phonons in a monolayer
• Pressure-Induced Effects on the Structure of the FeSe Superconductor
• Meta-GGA Performance in Solids at Almost GGA Cost
• Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory
• Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
• Antiferromagnetic ground state with pair-checkboard order in FeSe
• Enhanced Superconductivity on the Tetragonal Lattice in FeSe under Hydrostatic Pressure
• Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
• The interfacial effects on the spin density wave in FeSe/SrTiO3 thin film
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Spin Ferroquadrupolar Order in the Nematic Phase of FeSe
• Nematic antiferromagnetic states in bulk FeSe