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The orbital and charge ordering in Pr_{1-x}Ca_xMnO_3 (x=0 and 0.5) from the ab initio calculations

V. I. Anisimov·I. S. Elfimov·M. A. Korotin·K. Terakura
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Abstract

The electronic structure of the doped manganites Pr$_{1-x}$Ca$_x$MnO$_3$ was calculated by the LSDA+U method which takes into account the local Coulomb interaction between d-electrons of transition metal ions. In contrast to the standard local spin density approximation (LSDA) no Jahn-Teller lattice distortions are needed to reproduce the experimentally observed orbital ordering in the undoped PrMnO$_3$. The correct ground state : a charge and orbital ordered antiferromagnetic insulator, was obtained for Pr$_{1/2}$Ca$_{1/2}$MnO$_3$. The results are in good agreement with the neutron diffraction data.

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V. I. Anisimov, I. S. Elfimov, M. A. Korotin, K. Terakura. 1996-09-17. The orbital and charge ordering in Pr_{1-x}Ca_xMnO_3 (x=0 and 0.5) from the ab initio calculations. https://doi.org/10.1103/physrevb.55.15494

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