Magnetic couplings in edge-sharing high-spin d <sup>7</sup> compounds
Stephen M. Winter
Abstract
Abstract High-spin d 7 Co(II) compounds have recently been identified as possible platforms for realizing highly anisotropic and bond-dependent couplings featured in quantum-compass models such as the celebrated Kitaev model. In order to evaluate this potential, we consider all symmetry-allowed contributions to the magnetic exchange for ideal edge-sharing bonds. Though a combination of ab-initio and cluster many-body calculations we conclude that bond-dependent couplings are generally suppressed in favor of Heisenberg exchange for real materials. Consequences for several prominent materials including Na 2 Co 2 TeO 6 and BaCo 2 (AsO 4 ) 2 are discussed.
Topics & Concepts
Spin (aerodynamics)Ab initioAb initio quantum chemistry methodsAnisotropyHeisenberg modelPhysicsCondensed matter physicsEnhanced Data Rates for GSM EvolutionCluster (spacecraft)Symmetry (geometry)ChemistryAntiferromagnetismQuantum mechanicsMoleculeComputer scienceThermodynamicsTelecommunicationsMathematicsProgramming languageGeometryAdvanced Condensed Matter PhysicsMagnetic and transport properties of perovskites and related materialsAtomic and Subatomic Physics Research