Ab initio charge, spin and orbital energy scales in LaMnO3

Abstract

The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO${}_3$. The correct ground state is found, which is antiferro orbitally ordered with the spin magnetic moments antiferromagnetically aligned. Jahn-Teller energies are found to be the largest energy scale. In addition it is the Jahn-Teller interaction which is the dominant effect in realising orbital order, and the electronic effects alone do not suffice.

arXiv comment4 pages, 3 figures

References in corpus (3)

• Cooperative Jahn-Teller Effect and Electron-Phonon Coupling in $L{a}_{1-x}{A}_{x}Mn{O}_3$
• Re-examination of orbital ordering in LaMnO${}_3$: Electron-electron and electron-lattice interactions
• Orbital Ordering in Paramagnetic LaMnO3 and KCuF3

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• Self-interaction corrected relativistic theory of magnetic scattering of x rays: Application to praseodymium
• Bandwidth-driven nature of the pressure-induced metal state of LaMnO3
• Orbital ordering in cubic LaMnO3 from first principles calculations
• KCrF_3: Electronic Structure, Magnetic and Orbital Ordering from First Principles
• Pressure Induced Charge Disproportionation in LaMnO${}_3$