Orbital order in NaTiO2: A first principles study

Tulika Maitra

Indian Institute of Technology, Roorkee, India

The debate over the orbital order in layered triangular lattice system NaTiO2 has been rekindled by the recent experiments of McQueen, et al. on NaVO2 (Phys. Rev. Lett. 101, 166402 (2008)). In view of this, we have studied the nature of orbital ordering, in both high and low temperature states, using an ab-initio electronic structure calculation. The orbital order observed in our calculations in the low temperature structure of NaTiO2 is consistent with the predictions of McQueen, et. al. An LDA plus dynamical mean-field calculation shows considerable transfer of spectral weight from the Fermi level but no metal- insulator transition, confirming the poor metallic behaviour observed in transport measurements.

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