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arxiv cond-mat/0602358 v2 pith:BHOGXRZW submitted 2006-02-15 cond-mat.str-el cond-mat.mtrl-sci

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

classification cond-mat.str-el cond-mat.mtrl-sci
keywords lamno3transitionmetal-insulatormott-hubbardapproximationbandsbelowcalculations
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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.

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