Orbital ordering in LaMnO${}_3$: Electron-electron versus electron-lattice interactions

Abstract

The relative importance of electron-lattice (e-l) and electron-electron (e-e) interactions in ordering orbitals in LaMnO${}_3$ is systematically examined within the LDA+$U$ approximation of density functional theory. A realistic effective Hamiltonian is derived from novel Wannier functions analysis of the electronic structure. Surprisingly, e-l interaction ($\simeq 0.9$ eV) alone is found insufficient to stabilize the orbital ordered state. On the other hand, e-e interaction ($\simeq 1.7$ eV) not only induces orbital ordering, but also greatly facilitates the Jahn-Teller distortion via enhanced localization. Further experimental means to quantify the competition between these two mechanisms are proposed.

RevTex 4, 5 pages, 3 figures. Revision for publication

References in corpus (13)

• Electronic and Magnetic States in the Giant Magneto-resistive Compounds
• Orbital ordering, Jahn-Teller distortion, and anomalous X-Ray scattering in Manganates
• Spin-controlled Mott-Hubbard bands in LaMnO_3 probed by optical ellipsometry
• Insulating Ferromagnetism in La${}_4$Ba${}_2$Cu${}_2$O${}_{10}$: an \textit{Ab Initio} Wannier Function Analysis
• Theory of Insulator Metal Transition and Colossal Magnetoresistance in Doped Manganites
• Charge-orbital ordering and phase-separation in the two-orbital model for manganites: Roles of Jahn-Teller phononic and Coulombic interactions
• Self-trapped Exciton and Franck-Condon Spectra Predicted in LaMnO${}_3$
• Orbital excitations in LaMnO${}_3$
• Re-examination of orbital ordering in LaMnO${}_3$: Electron-electron and electron-lattice interactions
• Temperature dependent d-d excitations in manganites probed by resonant inelastic x-ray scattering
• Orbital ordering in charge transfer insulators
• Ab initio charge, spin and orbital energy scales in LaMnO3
• Single hole motion in LaMnO${}_3$

Cited by in corpus (53)

• Ferro-Orbital Order and Strong Magnetic Anisotropy in the Parent Compounds of Iron-Pnictide Superconductors
• Unfolding first-principles band structures
• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Origin of Jahn-Teller distortion and orbital-order in LaMnO3
• Magnetically-induced ferroelectricity in orthorhombic manganites: microscopic origin and chemical trends
• Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially-strained orthorhombic LaMnO${}_3$
• Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6
• Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type
• Pressure Driven Fractionalization of Ionic Spins Results in Cupratelike High-$T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Modelling colossal magnetoresistance manganites
• Biquadratic and ring exchange interactions in orthorhombic perovskite manganites
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• The importance of anisotropic Coulomb interaction in LaMnO${}_3$
• Peierls distortion, magnetism, and high hardness of manganese tetraboride
• Dynamical mean-field approach to materials with strong electronic correlations
• Melting of the orbital order in LaMnO3 probed by NMR
• Electronic correlations and crystal structure distortions in BaBiO3
• Structural, Magnetic, and Electrical Properties of Li2Ir1-xRuxO3
• Structural distortions and model Hamiltonian parameters: from LSDA to a tight-binding description of LaMnO_3
• Direct observation of oxygen superstructures in manganites
• Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La, Pr, Nd, Sm, Eu and Gd)
• Bandwidth-driven nature of the pressure-induced metal state of LaMnO3
• Structural and metal-insulator transitions in rhenium based double perovskites via orbital ordering
• From Charge to Orbital Ordered Metal-Insulator Transition in Alkaline-Earth Ferrites
• Experimental Evidence that Zn Impurities Pin Pair-Density-Wave Order in La${}_{2-x}$Ba${}_x$CuO${}_4$
• Strongly correlated doped hole carriers in the superconducting nickelates: Their location, local many-body state, and low-energy effective Hamiltonian
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• Charge density functional plus $U$ theory of LaMnO${}_3$: Phase diagram, electronic structure, and magnetic interaction
• Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites
• Orbital-order melting in rare-earth manganites: the role of super-exchange
• Tuning Hole Mobility, Concentration, and Repulsion in High-$T_c$ Cuprates via Apical Atoms
• Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO
• Charge Ordering in Half-Doped Manganites: Weak Charge Disproportion and Leading Mechanisms
• Spin-orbital order in LaMnO${}_3$: $d-p$ model study
• Percolative Metal-Insulator Transition in LaMnO${}_3$
• Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
• Hellmann-Feynman Forces within the DFT+U in Wannier functions basis
• Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
• Jahn-Teller distortions and the magnetic order in the perovskite manganites
• A theoretical investigation of structural, electronic and optical properties of bulk copper nitrides
• Dimerization and spin-decoupling in two-leg Heisenberg ladder with frustrated trimer rungs
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Variation of carrier density in semimetals via short-range correlation: A case study with nickelate NdNiO${}_2$
• Giant magnetoelectric effect in pure manganite-manganite heterostructures
• Dynamical mean field theory for manganites
• Electronic Structure Calculations with LDA+DMFT
• Quantum liquid with strong orbital fluctuations: the case of a pyroxene family
• Proposal to improve Ni-based superconductors via enhanced charge transfer
• Charge order induced in an orbital density-wave state
• Magnetic softness in iron-based superconductors
• Finding and classifying an infinite number of cases of the marginal phase transition in one-dimensional Ising models
• Effective Ionic Valence and Local Magnetic Moment in Kagome Superconductors