Structural distortions and orbital ordering in LaTiO3 and YTiO3

  title={Structural distortions and orbital ordering in LaTiO3 and YTiO3},
  author={S.Okatov and A.Poteryaev and A.Lichtenstein},
. – Theoretical investigations of the electronic, magnetic and structural properties of LaTiO 3 and 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. 
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