Can disorder alone destroy the eg' hole pockets of NaxCoO2? A Wannier function based first-principles method for disordered systems

TL;DR

This study uses a first-principles Wannier function approach to examine whether Na disorder in NaxCoO2 destroys eg' Fermi surface pockets, finding they remain coherent despite spectral broadening effects.

Contribution

A novel Wannier function based first-principles method that treats disorder effects beyond mean field in disordered systems.

Findings

Spectral broadening of oxygen orbitals explains experimental absence.

eg' pockets remain coherent despite Na disorder.

Method enables detailed study of disorder effects in functional materials.

Abstract

We investigate from first principles the proposed destruction of the controversial eg' pockets in the Fermi surface of NaxCoO2 due to Na disorder, by calculating its k-dependent configurational averaged spectral function <A(k,w)>. To this end, a Wannier function based method is developed that treats the effects of disorder beyond the mean field. Remarkable spectral broadenings of order ~eV are found for the oxygen orbitals, possibly explaining their absence in the experiments. Contrary to the current lore, however, the eg' pockets remain almost perfectly coherent. The developed method is expected to generate exciting opportunities in the study of the countless functional materials that owe their important electronic properties to disordered dopants.