Spin-orbit entangled moments and magnetic exchange interactions in cobalt-based honeycomb magnets BaCo${}_2$($X$O${}_4$)${}_2$ ($X$ = P, As, Sb)

Abstract

Co-based honeycomb magnets have been actively studied recently for the potential realization of emergent quantum magnetism therein such as the Kitaev spin liquid. Here we employ density functional and dynamical mean-field theory methods to examine a family of the Kitaev magnet candidates BaCo${}_2$($X$O${}_4$)${}_2$ ($X$ = P, As, Sb), where the compound with $X$ = Sb being not synthesized yet. Our study confirms the formation of Mott insulating phase and the $J_{\mathrm{eff}}$ = 1/2 spin moments at Co${}^{2+}$ sites despite the presence of a sizable amount of trigonal crystal field in all three compounds. The pnictogen substitution from phosphorus to antimony significantly changes the in-plane lattice parameters and direct overlap integral between the neighboring Co ions, leading to the suppression of the Heisenberg interaction. More interestingly, the marginal antiferromagnetic nearest-neighbor Kitaev term changes sign into a ferromagnetic one and becomes sizable at the $X$ = Sb limit. Our study suggests that the pnictogen substitution can be a viable route to continuously tune magnetic exchange interactions and to promote magnetic frustration for the realization of potential spin liquid phases in BaCo${}_2$($X$O${}_4$)${}_2$.

arXiv comment8 pages, 4 figures

References in corpus (42)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Fault-tolerant quantum computation by anyons
• Non-Abelian Anyons and Topological Quantum Computation
• Anyons in an exactly solved model and beyond
• Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
• Maximally-localized Wannier functions for entangled energy bands
• Quantum Spin Liquids
• Quantum Spin Liquid States
• Kitaev-Heisenberg Model on Honeycomb Lattice: Possible Exotic Phases in Iridium Oxides $A_2$IrO${}_3$
• Majorana quantization and half-integer thermal quantum Hall effect in a Kitaev spin liquid
• Kitaev quantum spin liquid - concept and materialization
• $\alpha$-RuCl3: a Spin-Orbit Assisted Mott Insulator on a Honeycomb Lattice
• Generic spin model for the honeycomb iridates beyond the Kitaev limit
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Challenges in Design of Kitaev Materials: Magnetic Interactions from Competing Energy Scales
• Kitaev magnetism in honeycomb RuCl3 with intermediate spin-orbit coupling
• Pseudospin exchange interactions in d^7 cobalt compounds: Possible realization of the Kitaev model
• Half-integer quantized anomalous thermal Hall effect in the Kitaev material $\alpha$-RuCl${}_3$
• An investigation of the quantum $J_1-J_2-J_3$ model on the honeycomb lattice
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• Kitaev-Heisenberg Hamiltonian for High-Spin $d^7$ Mott Insulators
• Robustness of the thermal Hall effect close to half-quantization in a field-induced spin liquid state
• Weak-field induced nonmagnetic state in a Co-based honeycomb
• Geometrical frustration versus Kitaev interactions in BaCo${}_2$(AsO${}_4$)${}_2$
• A magnetic continuum observed by terahertz spectroscopy in a quantum spin liquid candidate BaCo${}_2$(AsO${}_4$)${}_2$
• XY magnetism, Kitaev exchange, and long-range frustration in the $J_{\mathrm{eff}}=1/2$ honeycomb cobaltates
• Magnetic Couplings in Edge-Sharing High-Spin $d^7$ Compounds
• Short range order in the quantum XXZ honeycomb lattice material BaCo${}_2$(PO${}_4$)${}_2$
• Ab initio guided minimal model for the "Kitaev" material BaCo${}_2$(AsO${}_4$)${}_2$: Importance of direct hopping, third-neighbor exchange and quantum fluctuations
• Non-Kitaev vs. Kitaev Honeycomb Cobaltates
• Polarized-neutron investigation of magnetic ordering and spin dynamics in BaCo${}_2$(AsO${}_4$)${}_2$ frustrated honeycomb-lattice magnet
• Magnetic excitations of the field induced states in BaCo2(AsO4)2 probed by time-domain terahertz spectroscopy
• Proximate Dirac spin liquid in honeycomb lattice $J_1$-$J_3$ XXZ model: Numerical study and application to cobaltates
• Suppression of Antiferromagnetic Order by Strain in Honeycomb Cobaltate: Implication for Quantum Spin Liquid
• NaRuO${}_2$: Kitaev-Heisenberg exchange in triangular-lattice setting
• Single-crystal study of the honeycomb XXZ magnet BaCo${}_2$(PO${}_4$)${}_2$ in magnetic fields
• Active orbital degree of freedom and potential spin-orbit-entangled moments in Kitaev magnet candidate BaCo${}_2$(AsO${}_4$)${}_2$
• Twice Hidden String Order and Competing Phases in the Spin-1/2 Kitaev-Gamma Ladder
• Chemical tuning of a honeycomb magnet through a critical point
• Evidence for gapless quantum spin liquid in a honeycomb lattice
• Electric polarization near vortices in the extended Kitaev model

Cited by in corpus (2)

• Bond-dependent interactions and ill-ordered state in the honeycomb cobaltate BaCo${}_2$(AsO${}_4$)${}_2$
• Trigonal distortion in the Kitaev candidate honeycomb magnet BaCo2(AsO4)2