Issue 23, 2015

Spin-state transition in unstrained & strained ultra-thin BiCoO3 films

Abstract

Using first principles density functional theory (DFT) based calculations supplemented with the Hubbard U term (DFT+U), we theoretically study the structural, electronic and magnetic properties of ultra-thin films of a perovskite compound BiCoO3, constructed along the [001] direction under ambient conditions. Our study shows that significant structural change occurs in thin-film geometry compared to bulk, which modifies the local oxygen coordination around the Co ion from a square pyramidal environment in the bulk phase to an octahedral environment in the thin-film structure. This changes the high-spin state of Co3+ in bulk to the low-spin state of Co3+ ions in the thin-film geometry. The influence of both tensile and compressive strain on the structural and electronic properties of the thin-film is studied. Our study shows a layer selective transition of the Co3+ spin state when subjected to tensile strain, which is found to be driven by the change in the Bi environment. Our theoretical study should motivate the experimental investigation of the thin film of BiCoO3.

Graphical abstract: Spin-state transition in unstrained & strained ultra-thin BiCoO3 films

  • This article is part of the themed collection: Perovskites

Article information

Article type
Paper
Submitted
05 Jan 2015
Accepted
27 Apr 2015
First published
29 Apr 2015

Dalton Trans., 2015,44, 10882-10887

Author version available

Spin-state transition in unstrained & strained ultra-thin BiCoO3 films

T. Das and T. Saha-Dasgupta, Dalton Trans., 2015, 44, 10882 DOI: 10.1039/C5DT00025D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements