• Editors' Suggestion
  • Rapid Communication

Structurally unstable AIIIBiO3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators

Giancarlo Trimarchi, Xiuwen Zhang, Arthur J. Freeman, and Alex Zunger
Phys. Rev. B 90, 161111(R) – Published 31 October 2014
PDFHTMLExport Citation

Abstract

The quest for broadening the materials base of topological insulators (TIs) beyond the handful of presently known examples has recently led to exploratory calculations of the topological Z2 metric from the band structure of various candidate compounds in assumed crystal structures. However, structural transformations such as volume compression, lattice straining, or atom swaps that are used to instigate in a trivial insulator the band inversion underlying TI-ness, might also destabilize the system to the point that it either distorts into a more stable structure or does not form at all. Whether the more stable form of the candidate material is a TI, it is to be determined. Yet, often TI discovery calculations do not assess whether the postulated structural forms predicted to be TIs are also the stable forms of these compounds. Here, we show that in the broad family of III-Bi-O3 oxides (III=Al, Ga, In, Sc, Y, and La), the cubic AIIIBiO3 perovskite structure, which has been recently predicted to be TI for YBiO3, is unstable, whereas the stable AIIIBiO3 structural forms are trivial band insulators.

  • Figure
  • Figure
  • Figure
  • Received 7 July 2014
  • Revised 23 September 2014

DOI:https://doi.org/10.1103/PhysRevB.90.161111

©2014 American Physical Society

Authors & Affiliations

Giancarlo Trimarchi1, Xiuwen Zhang2, Arthur J. Freeman1, and Alex Zunger2

  • 1Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208, USA
  • 2University of Colorado, Boulder, Colorado 80306, USA

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 90, Iss. 16 — 15 October 2014

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript

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
×