Molecular dynamics simulations of chemically disordered ferroelectric (Ba,Sr)TiO3 with a semi-empirical effective Hamiltonian

Takeshi Nishimatsu, Anna Grünebohm, Umesh V. Waghmare, Momoji Kubo

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7 Citations (Scopus)

Abstract

We present a semi-empirical effective Hamiltonian to capture effects of disorder associated with Ba and Sr cations occupying A sites in (BaxSr1-x)TiO3 on its ferroelectric phase transition. Averaging between the parameters of firstprinciples effective Hamiltonians of end members BaTiO3 and SrTiO3, we include a term with an empirical parameter to capture the local polarization and strains arising from the difference between ionic radii of Ba and Sr. Using mixed-space molecular dynamics of the effective Hamiltonian, we determine T-dependent ferroelectric phase transitions in (BaxSr1-x)TiO3 which are in good agreement with experiment. Our scheme of determination of semi-empirical parameters in effective Hamiltonian should be applicable to other perovskite-type ferroelectric solid solutions.

Original languageEnglish
Article number114714
Journaljournal of the physical society of japan
Volume85
Issue number11
DOIs
Publication statusPublished - 2016 Nov 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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