Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles

Abstract

The authors present a quantity termed charge-spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional theory and many-body electronic structure techniques, enabling comparison between different levels of theory. A benchmark on 28 layered magnetic materials shows that large values of charge-spin susceptibility correlate with unconventional ground states such as disordered magnets and unconventional superconductivity.

arXiv comment11 pages, 5 figures

References in corpus (44)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Advances in the Physics of Magnetic Skyrmions and Perspective for Technology
• A Common Thread: the pairing interaction for the unconventional superconductors
• Superconductivity at 36 K in beta-Fe1.01Se with the compression of the interlayer separation under pressure
• Precision and efficiency in solid-state pseudopotential calculations
• Kitaev quantum spin liquid - concept and materialization
• Bulk Superconductivity at 14 K in Single Crystals of Fe1+yTexSe1-x
• High Temperature Superconductivity in Iron Pnictides and Chalcogenides
• Is 1T-TaS${}_2$ a 40 year old quantum spin liquid?
• The remarkable underlying ground states of cuprate superconductors
• Anisotropy in the electrical resistivity and susceptibility of superconducting BaFe${}_2$As${}_2$ single crystals
• Magnetic ground state of FeSe
• Superconductivity and non-Fermi liquid behavior near a nematic quantum critical point
• A Data Ecosystem to Support Machine Learning in Materials Science
• Computation of the correlated metal-insulator transition in vanadium dioxide from first principles
• From antiferromagnetism to superconductivity in Fe 1+y(Te1-x,Sex) (0 < x < 0.20): a neutron powder diffraction analysis
• Electronic structure and Magnetism in BaMn${}_2$As${}_2$ and BaMn${}_2$Sb${}_2$
• Breakdown of Migdal-Eliashberg theory; a determinant quantum Monte Carlo study
• Neutron diffraction study of stripe order in La(2)NiO(4+d) with d=2/15
• Spinons in the strongly correlated copper oxide chains in SrCuO2
• Coexistence and competition of the short-range incommensurate antiferromagnetic order with superconductivity in BaFe2-xNixAs2
• The low-temperature highly correlated quantum phase in the charge-density-wave 1T-TaS_2 compound
• Monte Carlo Studies of Quantum Critical Metals
• Pressure-Induced Effects on the Structure of the FeSe Superconductor
• Ba{1-x}KxMn2As2: An Antiferromagnetic Local-Moment Metal
• Superconductivity in the doped $t$-$J$ model: results for four-leg cylinders
• Itinerant antiferromagnetism in BaCr${}_2$As${}_2$
• Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
• Electron doped layered nickelates: spanning the phase diagram of the cuprates
• Intergrain effects in the AC susceptibility of polycrystalline LaFeAsO_{0.94}F_{0.06}: comparison with cuprate superconductors
• Induction of superconductivity by sulphur doping in FeTe system and post effect of low temperature oxygen annealing
• Direct evidence for charge stripes in a layered cobalt oxide
• Coexistence of low moment magnetism and superconductivity in tetragonal FeS and suppression of $T_{\mathrm{c}}$ under pressure
• Ground state of doped cuprates from first principles quantum Monte Carlo calculations
• Magnetic spectrum of the two-dimensional antiferromagnet La2CoO4 studied by inelastic neutron scattering
• Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations
• Phase separation and enhanced charge-spin coupling near magnetic transitions
• Crystallography and Physical Properties of BaCo2As2, Ba{0.94}K{0.06}Co2As2 and Ba{0.78}K{0.22}Co2As2
• Tuning the charge-transfer energy in hole-doped cuprates
• Structural anomalies and short-range magnetic correlations in the orbitally degenerated system Sr${}_2$VO${}_4$
• Fermi-liquid ground state of interacting Dirac fermions in two dimensions
• Fermionic representation for the ferromagnetic Kondo lattice model -- diagrammatic study of spin-charge coupling effects on magnon excitations

Cited by in corpus (1)

• Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases