Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations
by
Han Han 1,*
, Cheng Cheng 1, Xiao-Gen Xiong 1, Jing Su 1, Jian-Xing Dai 1, Hui Wang 2, Gen Yin 3 and Ping Huai 1,*
Han Han 1,*, Cheng Cheng 1, Xiao-Gen Xiong 1, Jing Su 1, Jian-Xing Dai 1, Hui Wang 2, Gen Yin 3 and Ping Huai 1,*
1
Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
2
School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China
3
Department of Electrical Engineering, University of California, Riverside, CA 92521-0204, USA
*
Authors to whom correspondence should be addressed.
Academic Editor: Lorena Pardo
Materials 2015, 8(12), 8578-8589; https://doi.org/10.3390/ma8125477
Received: 24 September 2015 / Revised: 13 October 2015 / Accepted: 12 November 2015 / Published: 9 December 2015
(This article belongs to the Special Issue Piezoelectric Materials)
Recently, a noncentrosymmetric crystal, KNaNbOF5, has attracted attention due to its potential to present piezoelectric properties. Although α- and β-KNaNbOF5 are similar in their stoichiometries, their structural frameworks, and their synthetic routes, the two phases exhibit very different properties. This paper presents, from first-principles calculations, comparative studies of the structural, electronic, piezoelectric, and elastic properties of the α and the β phase of the material. Based on the Christoffel equation, the slowness surface of the acoustic waves is obtained to describe its acoustic prosperities. These results may benefit further applications of KNaNbOF5.
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Keywords:
piezoelectric materials; density functional calculation; mechanical properties; acoustic properties
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MDPI and ACS Style
Han, H.; Cheng, C.; Xiong, X.-G.; Su, J.; Dai, J.-X.; Wang, H.; Yin, G.; Huai, P. Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations. Materials 2015, 8, 8578-8589.
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