First-Principles Study of Tetragonal BaTiO3 Subjected to Uniaxial Tensile Stress along the c Axis
WANG Chun-Mei1, DUAN Yi-Feng2, CHEN Chang-Qing1
1MOE Key Laboratory, School of Aerospace, Xi'an Jiaotong University, Xi'an 7100492Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221008
First-Principles Study of Tetragonal BaTiO3 Subjected to Uniaxial Tensile Stress along the c Axis
WANG Chun-Mei1, DUAN Yi-Feng2, CHEN Chang-Qing1
1MOE Key Laboratory, School of Aerospace, Xi'an Jiaotong University, Xi'an 7100492Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221008
摘要Tetragonal BaTiO3 under uniaxial tensile stress along the c axis is investigated from first principles. The structural parameters and polarization show a little abrupt change near a critical stress σc of 4.57GPa, which is related to the uniaxial tensile stress induced change of elastic constants. We also find that the ferroelectric lattice distortion increases with the increasing stress. Moreover, it is found that uniaxial tensile stress can enhance the piezoelectric strain coefficients, which reach their maximum values at the stress σc.
Abstract：Tetragonal BaTiO3 under uniaxial tensile stress along the c axis is investigated from first principles. The structural parameters and polarization show a little abrupt change near a critical stress σc of 4.57GPa, which is related to the uniaxial tensile stress induced change of elastic constants. We also find that the ferroelectric lattice distortion increases with the increasing stress. Moreover, it is found that uniaxial tensile stress can enhance the piezoelectric strain coefficients, which reach their maximum values at the stress σc.
WANG Chun-Mei;DUAN Yi-Feng;CHEN Chang-Qing. First-Principles Study of Tetragonal BaTiO3 Subjected to Uniaxial Tensile Stress along the c Axis[J]. 中国物理快报, 2009, 26(1): 17203-017203.
WANG Chun-Mei, DUAN Yi-Feng, CHEN Chang-Qing. First-Principles Study of Tetragonal BaTiO3 Subjected to Uniaxial Tensile Stress along the c Axis. Chin. Phys. Lett., 2009, 26(1): 17203-017203.
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2009, Vol. 26 
