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Predicted properties ofNaCaF3

 

作者: L. L. Boyer,   M. J. Mehl,   W. N. Mei,   Chun-gang Duan,   J. W. Flocken,   R. A. Guenther,   J. R. Hardy,   H. T. Stokes,   P. J. Edwardson,  

 

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

页码: 364-371

 

ISSN:0094-243X

 

年代: 1900

 

DOI:10.1063/1.1324475

 

出版商: AIP

 

数据来源: AIP

 

摘要:

More than a decade ago computer simulations based on Gordon-Kim potentials suggested thatNaCaF3would be a ferroelectric compound if it could be formed experimentally. Recent attempts to form thin films ofNaCaF3using pulsed-laser deposition have prompted us to carry out further theoretical studies of this material. Here we apply the self-consistent atomic deformation method to calculate electronic, structural and vibrational properties ofNaCaF3and the constituent compounds NaF andCaF2.©2000 American Institute of Physics.

 

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