Temperature-dependent dielectric response of BaTiO3 from first principles

Alberto Garcia; David Vanderbilt

doi:10.1063/1.56280

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Temperature-dependent dielectric response of BaTiO3 from first principles

Alberto Garcia·David Vanderbilt

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Abstract

Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric constant near the transition from the ferroelectric tetragonal phase to the paraelectric cubic phase.

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Alberto Garcia, David Vanderbilt. 1998-02-19. Temperature-dependent dielectric response of BaTiO3 from first principles. https://doi.org/10.1063/1.56280

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