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Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian

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dc.contributor.author Nishimatsu, Takeshi
dc.contributor.author Gruenebohm, Anna
dc.contributor.author Waghmare, Umesh V.
dc.contributor.author Kubo, Momoji
dc.date.accessioned 2017-01-24T06:50:13Z
dc.date.available 2017-01-24T06:50:13Z
dc.date.issued 2016
dc.identifier.citation Nishimatsu, T.; Grunebohm, A.; Waghmare, U. V.; Kubo, M., Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian. Journal of the Physical Society of Japan 2016, 85 (11), 5 http://dx.doi.org/10.7566/jpsj.85.114714 en_US
dc.identifier.citation Journal of the Physical Society of Japan en_US
dc.identifier.citation 85 en_US
dc.identifier.citation 11 en_US
dc.identifier.issn 0031-9015
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2264
dc.description Restricted Access en_US
dc.description.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. en_US
dc.description.uri http://dx.doi.org/10.7566/JPSJ.85.114714 en_US
dc.language.iso English en_US
dc.publisher Physical Society Japan en_US
dc.rights @Physical Society Japan, 2016 en_US
dc.subject Physics en_US
dc.subject Phase-Transitions en_US
dc.subject 1st-Principles Theory en_US
dc.subject Behavior en_US
dc.subject Srtio3 en_US
dc.title Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian en_US
dc.type Article en_US


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