dc.contributor.author |
Nishimatsu, Takeshi
|
|
dc.contributor.author |
Gruenebohm, Anna
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|
dc.contributor.author |
Waghmare, Umesh V.
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|
dc.contributor.author |
Kubo, Momoji
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|
dc.date.accessioned |
2017-01-24T06:50:13Z |
|
dc.date.available |
2017-01-24T06:50:13Z |
|
dc.date.issued |
2016 |
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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 |