Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type

Abstract

Calculations employing the local density approximation combined with static and dynamical mean-field theories (LDA+U and LDA+DMFT) indicate that the metal-insulator transition observed at 32 GPa in paramagnetic LaMnO3 at room temperature is not a Mott-Hubbard transition, but is caused by orbital splitting of the majority-spin eg bands. For LaMnO3 to be insulating at pressures below 32 GPa, both on-site Coulomb repulsion and Jahn-Teller distortion are needed.

4 pages, 3 figures

References in corpus (15)

• Maximally-localized generalized Wannier functions for composite energy bands
• 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
• Muffin Tin Orbitals of Arbitrary Order
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Orbital ordering, Jahn-Teller distortion, and anomalous X-Ray scattering in Manganates
• How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study
• Spin-controlled Mott-Hubbard bands in LaMnO_3 probed by optical ellipsometry
• Orbital ordering in LaMnO${}_3$: Electron-electron versus electron-lattice interactions
• Precise Measurement of Optical Reflectivity Spectra Using Defect-Free Surface of La(1-x)Sr(x)MnO(3): Evidence Against Extremely Small Drude Weight
• Electronic Correlations in Manganites
• Temperature Dependence of Low-Lying Electronic Excitations of LaMnO_3
• Orbital ordering in cubic LaMnO3 from first principles calculations
• Effects of Electron Correlation, Orbital Degeneracy and Jahn-Teller Coupling in Perovskite Manganites
• Pressure Induced Charge Disproportionation in LaMnO${}_3$

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