SrTiO3 (STO) films are widely used as substrate of oxide devices. Although STO is one of the most studied materials, both experimentally and computationally, the effect of strain at the interface is almost completely ignored. In this work, we perform Density Functional Theory (DFT) calculations using the SCAN meta-GGA exchange-correlation functional to study the effect of uniaxial-and biaxial-strain on structural and electronic properties of STO interfaces. We find that under tensile uniaxial-strain, the band gap increases significantly, as a consequence of a large tilting in the octahedra. On the other side, under compression, the band gap is almost constant. Similar effects are seen for tensile biaxial strain, while for compressive strain, the gap first increases and then decreases, due to the temporary appearance of a polar distortion. In addition, we observe an orbital inversion at the conduction-band edge under different uni/bi-axial-strain conditions. This work provides a new perspective of the use of strain to modulate the structural and electronic properties of perovskite film materials for multiple applications.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.