Volume 70, Number 4, May 2005
|Page(s)||499 - 505|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||22 April 2005|
Structural distortions and orbital ordering in and
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
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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