Orbital ordering in cubic LaMnO3 from first principles calculations

Abstract

We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO${}_3$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_g$ electron and to orbital ordering. We found the ground state to be orbitally ordered with a staggered order of $x^2-z^2$ and $y^2-z^2$ orbits in one plane and this order is repeated along the third direction. The difference in energy with a solution consisting of the ordering of $3x^2-r^2$ and $3y^2-r^2$ is, however, very small. The latter ordering is similar to the one observed both experimentally and theoretically in the real distorted system. The system is in the insulating A-type antiferromagnetic ordered state in both cases. The presence of orbital ordering means breaking of the cubic symmetry and without recourse to distortion. The latter may rather be the result of the orbital ordering but the symmetry of this ordering is determined by coupling to the lattice. The strong tendency to localisation of the $e_g$ electron in LaMnO${}_3$ accounts for the survival of local distortions above the structural phase transition temperature.

arXiv comment6 pages, 5 figures and 3 tables

References in corpus (8)

• Re-examination of orbital ordering in LaMnO${}_3$: Electron-electron and electron-lattice interactions
• Electronic and magnetic properties of the (001) surface of hole-doped manganites
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• Orbital ordering in charge transfer insulators
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• Modelling colossal magnetoresistance manganites
• Electronic, structural, and magnetic properties of LaMnO${}_3$ phase transition at high temperature
• Matrix Product State and Quantum Phase Transitions in the One-Dimensional Extended Quantum Compass Model
• Magnetic and Orbital Order in LaMnO${}_3$ under Uniaxial Strain: A Model Study
• Bandwidth-driven nature of the pressure-induced metal state of LaMnO3
• Charge density functional plus $U$ theory of LaMnO${}_3$: Phase diagram, electronic structure, and magnetic interaction
• Spin-orbital order in LaMnO${}_3$: $d-p$ model study
• Orbital order and ferromagnetism in LaMnO3 doped with Ga
• Dynamical mean field theory for manganites
• Magnon dressing by orbital excitations in ferromagnetic planes of K${}_2$CuF${}_4$ and LaMnO${}_3$