Mott insulating negative thermal expansion perovskite TiF3

• Main Authors: Sheets, Donal, Lyszak, Kaitlin, Jain, Menka, Fernando, Gayanath W, Sochnikov, Ilya, Franklin, Jacob, Geilhufe, R. Mattias, Hancock, Jason N
• Format: Journal Article
• Language: English
• Published: 14.11.2023
• Subjects: Physics - Materials Science; Physics - Other Condensed Matter; Physics - Strongly Correlated Electrons
• DOI: 10.48550/arxiv.2311.08382

We characterize perovskite TiF_3, a material which displays significant negative thermal expansion at elevated temperatures above its cubic-to-rhombohedral structural phase transition at 330 K. We find the optical response favors an insulating state in both structural phases, which we show can be produced in density functional theory calculations only through the introduction of an on-site Coulomb repulsion. Analysis of the magnetic susceptibility data gives a S=1/2 local moment per Ti+3 ion and an antiferromagnetic exchange coupling. Together, these results show that TiF_3 is a strongly correlated electron system, a fact which constrains possible mechanisms of strong negative thermal expansion in the Sc_1-xTi_xF3 system. We consider the relative strength of the Jahn-Teller and electric dipole interactions in driving the structural transition.