Electronic and magnetic properties of the Ti5O9 Magnéli phase

I. Slipukhina and M. Ležaić
Phys. Rev. B 90, 155133 – Published 30 October 2014

Abstract

Structural, electronic, and magnetic properties of Ti5O9 have been studied by ab initio methods in low-, intermediate-, and high-temperature phases. We have found the charge and orbital order in all three phases to be nonunique, and the formation of Ti3+Ti3+ bipolaronic states less likely as compared to Ti4O7. Several quasidegenerate magnetic configurations were calculated to have different width of the band gap, suggesting that the reordering of the unpaired spins at Ti3+ ions might at least partially be responsible for the changes in conductivity of this material.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 6 August 2014
  • Revised 7 October 2014

DOI:https://doi.org/10.1103/PhysRevB.90.155133

©2014 American Physical Society

Authors & Affiliations

I. Slipukhina* and M. Ležaić

  • Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

  • *Corresponding author: i.slipukhina@fz-juelich.de

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 90, Iss. 15 — 15 October 2014

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×