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Electronic structure and magnetism of LaVO3 and LaMnO3

R. J. Radwanski Z. Ropka
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Abstract

In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit coupling and the resulting magnetic properties. We take into account very strong correlations among the d electrons and work with strongly-correlated atomic-like electronic systems, ground term of which is, also in a solid, described by two Hund's rules quantum numbers. In a solid we take into account the influence of crystal-field interactions, predominantly of the cubic (octahedral) symmetry. We describe both paramagnetic state and the magnetically-ordered state getting a value of 1.3 uB for the V3+ -ion magnetic moment in the ordered state at 0 K for LaVO3 (3T1g) and of 3.7 uB for LaMnO3 (5Eg). A remarkably consistent description of both zero-temperature properties and thermodynamic properties indicates on the high physical adequacy of the applied atomic approach. We point out the necessity to unquench the orbital moment in 3d-ion compounds. We claim that the intra-atomic spin-orbit coupling and strong electron correlations are indispensable for the physically adequate description of electronic and magnetic properties of LaVO3 and LaMnO3.

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R. J. Radwanski Z. Ropka. 2005-05-30. Electronic structure and magnetism of LaVO3 and LaMnO3. https://arxiv.org/abs/cond-mat/0505711

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