Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Michael FriedrichArno Schindlmayr

Abstract

The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (∼800 cm(-1)) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0-350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn-Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near [Formula: see text]. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements.

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Citations

Oct 4, 2016·Scientific Reports·Pengfei LiLixin He
Jul 25, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Simone Sanna, Wolf Gero Schmidt
Nov 21, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Basabendra RoyBhavtosh Bansal
Jul 6, 2019·ACS Applied Materials & Interfaces·Thomas J WhittlesVinod R Dhanak

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