Structural distortions and orbital ordering in andS. Okatov1, 2, 3, A. Poteryaev1, 4 and A. Lichtenstein3
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 in final form 30 March 2005
published online 22 April 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.
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.
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