Multiferroic ground states in free standing perovskite-based nanodots: a density functional theory study

• Published in: Modelling and simulation in materials science and engineering Vol. 29; no. 5; pp. 55002 - 55016
• Main Authors: Vishnu, Karthik Guda, Reeve, Samuel Temple, Strachan, Alejandro
• Format: Journal Article
• Language: English
• Published: United States IOP Publishing 01.07.2021
• Subjects: DFT; MATERIALS SCIENCE; multiferroics; perovskites

Abstract We use density functional theory to investigate the possibility of polar and multiferroic states in free-standing, perovskite-based nanodots at the atomic limit of miniaturization: single unit cells with terminations which allow centro-symmetry. We consider both A-O and B-O 2 terminations f...