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Ab initiostudy of the effect of uniaxial pressure on the ferroelectric properties ofPbTiO3

 

作者: S. Po¨ykko¨,   D. J. Chadi,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1900)
卷期: Volume 535, issue 1  

页码: 159-162

 

ISSN:0094-243X

 

年代: 1900

 

DOI:10.1063/1.1324452

 

出版商: AIP

 

数据来源: AIP

 

摘要:

We have studied the effect of uniaxial pressure on the ferroelectric properties ofPbTiO3by using a first principles electronic structure method. The pressure is applied in theab-plane. The magnitude of the ferroelectric lattice distortion is found to increase as the pressure is increased. Short Ti-O bonds along thec-direction are found to remain almost constant in length whereas the stretched Ti-O bonds become more stretched because of an increase in the equilibrium lattice constant in thec-direction. The thermodynamic stability of the ferroelectric phase over the paraelectric phase increases as pressure is applied. ©2000 American Institute of Physics.

 

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