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.
@article{arxiv.cond-mat/0412063,
title = {Structural distortions and orbital ordering in LaTiO3 and YTiO3},
author = {S. Okatov and A. Poteryaev and A. Lichtenstein},
journal= {arXiv preprint arXiv:cond-mat/0412063},
year = {2015}
}
Comments
6 pages 6 figures, better quality pictures are avelable via e-mail, Submitted to Europhysics Letters