Structural distortions and orbital ordering in LaTiO3 and YTiO3

Details Structural distortions and orbital ordering in LaTiO3 and YTiO3 Structural distortions and orbital ordering in LaTiO3 and YTiO3

2004-12-02

arxiv.org/abs/cond-mat/0412063v1

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages 6 figures, better quality pictures are avelable via e-mail, Submitted to Europhysics Letters

Scientific paper

Theoretical investigations of the electronic, magnetic and structural properties of LaTiO3 and YTiO3 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.

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