期刊
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
卷 85, 期 11, 页码 -出版社
PHYSICAL SOC JAPAN
DOI: 10.7566/JPSJ.85.114714
关键词
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资金
- JSPS KAKENHI Grant [26400327]
- German Research Foundation [DFG SPP 1599]
- MEXT
- JC Bose National Fellowship of the Department of Science and Technology, Government of India
- Grants-in-Aid for Scientific Research [26400327] Funding Source: KAKEN
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.
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