On the mechanism for orbital-ordering in KCuF3

Abstract

The Mott insulating perovskite KCuF3 is considered the archetype of an orbitally-ordered system. By using the LDA+dynamical mean-field theory (DMFT) method, we investigate the mechanism for orbital-ordering (OO) in this material. We show that the purely electronic Kugel-Khomskii super-exchange mechanism (KK) alone leads to a remarkably large transition temperature of T_KK about 350 K. However, orbital-order is experimentally believed to persist to at least 800 K. Thus Jahn-Teller distortions are essential for stabilizing orbital-order at such high temperatures.

4 pages, 5 figures

References in corpus (9)

• Quantum Cluster Theories
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• Orbital ordering, Jahn-Teller distortion, and resonant x-ray scattering in KCuF3
• Effect of Crystal-Field Splitting and Inter-Band Hybridization on the Metal-Insulator Transitions of Strongly Correlated Systems

Cited by in corpus (54)

• Efficient Electrical Spin-Splitter Based on Non-Relativistic Collinear Antiferromagnetism
• Orbital effects in solids: basics, recent progress and opportunities
• Orbital physics in transition metal compounds: new trends
• Nature of the Mott transition in Ca2RuO4
• Origin of Jahn-Teller distortion and orbital-order in LaMnO3
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• Origins Vs. fingerprints of the Jahn-Teller effect in d-electron ABX${}_3$ perovskites
• Electronic structure of Pr${}_{1-x}$Ca${}_x$MnO${}_3$
• Dynamical mean-field approach to materials with strong electronic correlations
• Theory of photoinduced ultrafast switching to a spin-orbital ordered `hidden' phase
• Many-body models for molecular nanomagnets
• Importance of exchange-anisotropy and superexchange for the spin-state transitions in LnCoO3 (Ln=La,Y,RE) cobaltates
• Orbital-selective altermagnetism and correlation-enhanced spin-splitting in transition metal oxides
• Two-step stabilization of orbital order and the dynamical frustration of spin in the model charge-transfer insulator KCuF3
• Unusual Ferroelectricity Induced by the Jahn-Teller Effect: A Case Study on Lacunar Spinel Compounds
• Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
• Nonequilibrium steady-state theory of photodoped Mott insulators
• Direct magnetization-polarization coupling in BaCuF${}_4$ fluoride
• Structural and metal-insulator transitions in rhenium based double perovskites via orbital ordering
• Multiflavor Mott insulators in quantum materials and ultracold atoms
• Mechanism of structural phase transitions in KCrF3
• Orbital-order melting in rare-earth manganites: the role of super-exchange
• Overcoming the Sign Problem at Finite Temperature: Quantum Tensor Network for the Orbital $e_g$ Model on an Infinite Square Lattice
• Orbital ordering in the geometrically frustrated MgV${}_2$O${}_4$: \emph{Ab initio} electronic structure calculations
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Multiplet effects in orbital and spin ordering phenomena: A hybridization-expansion quantum impurity solver study
• Large magnetic anisotropy in quasi one-dimensional spin-1/2 fluoride antiferromagnets with a d(z2)1 ground state
• Unraveling the orbital physics in a canonical orbital system KCuF${}_3$
• Multiferroic nematic d-wave altermagnetism driven by orbital-order on the honeycomb lattice
• Correlations and incipient antiferromagnetic order within the linear Mn chains of metallic Ti${}_4$MnBi${}_2$
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Magnetism in stoichiometric and off-stoichiometric MnO clusters: Insights from {\it ab initio} theory
• Exploring energy landscapes of charge multipoles using constrained density functional theory
• Material-based analysis of spin-orbital Mott insulators
• Multipolar ordering from dynamical mean field theory with application to CeB6
• Electronic Structure Calculations with LDA+DMFT
• Orbiton-magnon interplay in the spin-orbital polarons of KCuF3 and LaMnO3
• LaVO${}_3$: a true Kugel-Khomskii system
• Coupled magnetic and structural phase transitions in the antiferromagnetic polar metal Pb2CoOsO6 under pressure
• Density matrix approach to the orbital ordering in the spinel vanadates: A case study
• Thermally assisted ordering in Mott insulators
• Spin-dimer ground state driven by consecutive charge and orbital ordering transitions in the anionic mixed-valence compound Rb${}_4$O${}_6$
• Microscopic Analysis of Resonant Inelastic X-Ray Scattering in Orbital-Ordered KCuF3
• Correlation-driven Lifshitz transition and orbital order in a two-band Hubbard model
• Inelastic light scattering measurements of a pressure-induced quantum liquid in KCuF${}_3$
• Spectral properties of spin-orbital polarons as a fingerprint of orbital order
• Hidden spin-orbital hexagonal ordering induced by strong correlations in LiVS${}_2$
• Electronic and magnetic properties of the Jahn-Teller active fluoride $\mathrm{NaCr}{\mathrm{F}}_3$ from first-principles calculations
• Rearrangement of orbitals in KAgF3 due to Kugel-Khomskii mechanism: a Neutron diffraction and Density Functional Theory study
• Insulator-bad metal transition in RNiO${}_3$ nickelates beyond Hubbard model and density functional theory
• Nonthermal order by disorder
• Orbital isotropy of magnetic fluctuations in correlated electron materials induced by Hund's exchange coupling
• Spin-orbital magnetism in moiré Wigner molecules
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters