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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