Europhys. Lett.
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
Europhys. Lett., 70 (4), pp. 499-505 (2005)
DOI: 10.1209/epl/i2004-10513-x

Structural distortions and orbital ordering in $\chem{LaTiO_3}$ and $\chem{YTiO_3}$

S. 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 $\chem{LaTiO_3}$ and $\chem{YTiO_3}$ 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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