Competing electronic states in high temperature phase of NaTiO2

Abstract

First principle density functional theory calculations on the high temperature phase of layered triangular lattice system NaTiO2 have revealed that a collective electronic state exists energetically close to the ground state but with competing transport properties: the latter is metallic with partially occupied doubly degenerate e′g orbitals, whereas the former is insulating with a1g 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. © 2014 IOP Publishing Ltd.