Strain-Controlled Transport Mechanism in Strongly Correlated LaNiO3 |
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Authors: | D. Misra T. K. Kundu |
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Affiliation: | 1.Department of Metallurgical and Materials Engineering,Indian Institute of Technology Kharagpur,Kharagpur,India |
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Abstract: | 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. |
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