Strain-Controlled Transport Mechanism in Strongly Correlated LaNiO3

A density functional theory + Hubbard U (DFT + U) method is employed to investigate the effect of strain on the electronic and transport properties of the correlated metal LaNiO₃. LaNiO₃ without strain is characterized by a low temperature Fermi liquid behaviour of resistivity, a negative Seebeck coefficient and a positive Hall coefficient. Density of states, resistivity, thermopower and Hall coefficient obtained within the DFT + U approach reveal that LaNiO₃ under both compressive and tensile strain is more metallic compared to the unstrained system. However, LaNiO₃ under tensile strain is found to be more strongly correlated than that under compressive strain. Electron localization function calculation shows that there is a substantial increase in the covalent part of the chemical bonding, which corroborates an increase in the resistivity for LaNiO₃ under tensile strain. Our first-principle–based calculation clearly demonstrates that the transport properties of LaNiO₃ can be tuned by applying suitable strain.