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

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

1996-09-17

arxiv.org/abs/cond-mat/9609158v1

Physics

Condensed Matter

14 pages, 4 Postscript figures

Scientific paper

10.1103/PhysRevB.55.15494

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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