Electronic doping of transition metal oxide perovskites
Abstract
CaFeO3 is a prototypical negative charge transfer oxide that undergoes electronic metal-insulator transition concomitant with a dilation and contraction of nearly rigid octahedra. Altering the charge neutrality of the bulk system destroys the electronic transition, while the structure is significantly modified at high charge content. Using density functional theory simulations, we predict an alternative avenue to modulate the structure and the electronic transition in CaFeO3. Charge distribution can be modulated using strain-rotation coupling and thin film engineering strategies, proposing themselves as a promising avenue for fine tuning electronic features in transition metal-oxide perovskites.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- May 23, 2016
- Source ID
- 10.1063/1.4953041
Entities
People
- Antonio Cammarata
- James M. Rondinelli
Organizations
- Czech Science Foundation
- Czech Technical University in Prague
- Northwestern University
- Office of Naval Research