TY - JOUR
T1 - Molecular dynamics simulations of chemically disordered ferroelectric (Ba,Sr)TiO3 with a semi-empirical effective Hamiltonian
AU - Nishimatsu, Takeshi
AU - Grünebohm, Anna
AU - Waghmare, Umesh V.
AU - Kubo, Momoji
N1 - Funding Information:
Computational resources were provided by the Center for Computational Materials Science, Institute for Materials Research (CCMS-IMR), Tohoku University. We thank the staff at CCMS-IMR for their constant effort. The work of TN was supported in part by JSPS KAKENHI Grant Number 26400327. This study is financially supported by the German Research Foundation, DFG SPP 1599. This study was also supported in part by MEXT as a social and scientific priority issue (Creation of new functional devices and high-performance materials to support next-generation industries) to be tackled by using post-K computer. U.V.W. acknowledges support from a JC Bose National Fellowship of the Department of Science and Technology, Government of India. We acknowledge collaboration and useful discussion with Anil Kumar.
Publisher Copyright:
©2016 The Physical Society of Japan.
PY - 2016/11/15
Y1 - 2016/11/15
N2 - 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.
AB - 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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U2 - 10.7566/JPSJ.85.114714
DO - 10.7566/JPSJ.85.114714
M3 - Article
AN - SCOPUS:84994772102
SN - 0031-9015
VL - 85
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 11
M1 - 114714
ER -