Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations

Materials

Han Han³  Cheng Cheng³  Xiao-Gen Xiong³  Jing Su³  Jian-Xing Dai³  Hui Wang¹  Gen Yin²  Ping Huai³ 

[1] School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China;Department of Electrical Engineering, University of California, Riverside, CA 92521-0204, USA;Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;

关键词: piezoelectric materials;    density functional calculation;    mechanical properties;    acoustic properties;   

DOI  :  10.3390/ma8125477

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.