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  • Letter

Ab initio finite-temperature elasto-optic response in ferroelectrics: The case of BaTiO3 and Ba1−xSrxTiO3

Sergey Prosandeev1,*, Charles Paillard1,2,†, and L. Bellaiche1,3,‡

  • *Contact author: sprossan@uark.edu
  • †Contact author: paillard@uark.edu
  • ‡Contact author: laurent@uark.edu

Phys. Rev. B 110, L220102 – Published 26 December, 2024

DOI: https://doi.org/10.1103/PhysRevB.110.L220102

Abstract

Elasto-optic effects characterize the dependency of optical birefringence on strain. Thus, by changing the strain, one can control the optical properties of the sample. Large elasto-optic effects are desirable to improve the sensitivity of elasto-optic devices, their performances, and lower their energy consumption. Yet, the microscopic mechanisms underlying elasto-optic conversion effects are not well understood. For example, the temperature dependencies of the elasto-optic effect as well as the effect of the concentration in solid solutions have not been investigated from first principles. Here, we develop a coupled density functional theory and effective Hamiltonian numerical method to compute and understand the elasto-optic response of ferroelectric materials at finite temperature. In particular, we apply such scheme to calculate the elasto-optic response of BaTiO3 and Ba1−xSrxTiO3 compounds in their tetragonal phase near room temperature, and report how elasto-optic coefficients can be significantly enhanced in the visible range. We also demonstrate that, and explain why, this effect can be enlarged in the THz-frequency range.

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