Correlation corrected phonon vibration in YTiO3 and its effect on electronic properties
1 High Magnetic Field Laboratory of the Chinese Academy of Sciences - Hefei 230031, PRC
2 Institute of High Performance Computing - 1 Fusionopolis Way, L16-16 Connexis, Singapore 138632, Singapore
Received: 3 November 2016
Accepted: 16 February 2017
The infrared (IR) phonon vibration of the narrow t2g band system YTiO3 and its effect on electronic properties are studied using the generalized gradient approximation (GGA) and its combination with Coulomb correlation U. Coulomb U is found to improve the GGA results not only in electronic properties which has been researched frequently, but also in its lattice dynamics. The phonon frequency is increased effectively, especially in high-frequency region, which corrects the gap between experimental and theoretical GGA result. More importantly, IR-active modes are found to affect electronic properties significantly, and we find vibration-sensitive magnetic exchange interaction and strong electron-phonon coupling.
PACS: 72.80.Ga – Transition-metal compounds / 78.30.-j – Infrared and Raman spectra / 71.27.+a – Strongly correlated electron systems; heavy fermions
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