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

Дата и время публикации : 1996-09-17T19:45:26Z

Авторы публикации и институты :
V. I. Anisimov (Institute of Metal Physics, Ekaterinburg, Russia)
I. S. Elfimov (Institute of Metal Physics, Ekaterinburg, Russia)
M. A. Korotin (Institute of Metal Physics, Ekaterinburg, Russia)
K. Terakura (JRCAT, Tsukuba, Japan)

Ссылка на журнал-издание: Ссылка на журнал-издание не найдена
Коментарии к cтатье: 14 pages, 4 Postscript figures
Первичная категория: cond-mat

Все категории : cond-mat

Краткий обзор статьи: 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.

Category: Physics