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

doi:10.1103/PhysRevB.55.15494

paper

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

arXiv:cond-mat/9609158 · doi:10.1103/PhysRevB.55.15494

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.

14 pages, 4 Postscript figures