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First-principles study of Microscopic Role of Li in Li-doped BaTiO3

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Key Laboratory of Inorganic Functional Material and Device, CAS, Shanghai Institute of Ceramics, Chinese Academy of Sciences

中国科学院无机功能材料与器件重点实验室  

  First-principles study of Microscopic Role of Li in Li-doped BaTiO3  

  Prof. Chul-Hong Park  

  Research Center for Dielectric and Advanced Matter Physics, Department of Physics Education,   

  Pusan National University  

  时间:2016年05月20日(星期五)下午14:00  

  地点: 4 号楼 14楼第二会议室  

  联系人:曾江涛 副研究员  

          李国荣 研究员  

   


 

First-principles study of Microscopic Role of Li in Li-doped BaTiO3  

  Chul Hong Park  

  Department of Physics Education, Pusan National University, Pusan 609735, South Korea  

  *cpark@pusan.ac.kr  

  Abstract  

  In the talk, we discuss the microscopic structure of Li in BaTiO3-based perovskite and the role of the Li in the piezoelectric properties. The stabilities and the microscopic structures of various Li-driven states in BaTiO3 and the interaction between Li and defects are discussed based on the first-principles calculations. The calculated results are compared to the experimental measurements of the electrical properties and the structural properties of the(Ba,Ca)(Ti,Zr)O3:Li[BCTZL-x]. It is suggested that the Li located at Ti site makes the ferroelectric polarization weakened, however, dipolar defects such as(LiTi-)-complex can be formed in the case of the high concentration of Li, which can enhance the ferroelectrics. The experimental data such as the change of the polarization hysteresis loop and the electrical activation energies and the behaviors of the phase transitions induced by the Li-doping are discussed with respect of LiTi and (LiTi-)-complex.  

 
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