| Issue |
Europhys. Lett.
Volume 70, Number 4, May 2005
|
|
|---|---|---|
| Page(s) | 499 - 505 | |
| Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
| DOI | https://doi.org/10.1209/epl/i2004-10513-x | |
| Published online | 22 April 2005 | |
Structural distortions and orbital ordering
in 
and 
1
Research Institute for Materials, University of Nijmegen - Nijmegen, The Netherlands
2
Institute of Solid State Chemistry, UrD of RAS - Ekaterinburg, Russia
3
I. Institute of Theoretical Physics, University of Hamburg - Hamburg, Germany
4
Centre de Physique Théoretique, Ecole Polytechnique - Palaiseau, France
Received:
3
December
2004
Accepted:
30
March
2005
Theoretical investigations of the electronic, magnetic and
structural properties of and have
been made. In the framework of GGA and GGA+U scheme we analyzed
the effect of the local Coulomb interaction (U) value on the
atomic forces acting in the experimental structure. The optimal
parameters of the electron-electron on-site interactions as well
as the orbital configurations and magnetic properties are
determined.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 75.25.+z – Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source X-ray scattering, etc.) / 71.27.+a – Strongly correlated electron systems; heavy fermions
© EDP Sciences, 2005
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