English

Competing electronic states in high temperature phase of NaTiO$_2$

Strongly Correlated Electrons 2014-05-14 v2

Abstract

First principle density functional theory (DFT) calculations on the high temperature phase of layered triangular lattice system NaTiO2_2 have revealed that there exists a collective electronic state energetically close to the ground state but with competing transport properties: the latter is metallic with partially occupied doubly degenerate eg_g^{\prime} orbitals whereas the former is insulating with a1g_{1g} orbital fully occupied. Significant occupation of this excited state is possible at non zero temperature either thermally or thanks to very soft (large amplitude) oxygen vibrations. Possible explanations of the experimental low conductivity based on competing orbital transport and of the specific heat jump at a structural transition based on orbital entropy are discussed.

Keywords

Cite

@article{arxiv.1401.4807,
  title  = {Competing electronic states in high temperature phase of NaTiO$_2$},
  author = {Monika Dhariwal and L. Pisani and T. Maitra},
  journal= {arXiv preprint arXiv:1401.4807},
  year   = {2014}
}

Comments

12 pages, 8 figures