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

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

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 properti...

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Main Authors: Han Han, Cheng Cheng, Xiao-Gen Xiong, Jing Su, Jian-Xing Dai, Hui Wang, Gen Yin, Ping Huai
Format: Article
Language:English
Published: MDPI AG 2015-12-01
Series:Materials
Subjects:
piezoelectric materials
density functional calculation
mechanical properties
acoustic properties
Online Access:http://www.mdpi.com/1996-1944/8/12/5477
id doaj-0678c41da430439faf77e82f0aa66623
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spelling doaj-0678c41da430439faf77e82f0aa666232020-11-25T00:55:25ZengMDPI AGMaterials1996-19442015-12-018128578858910.3390/ma8125477ma8125477Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles CalculationsHan Han0Cheng Cheng1Xiao-Gen Xiong2Jing Su3Jian-Xing Dai4Hui Wang5Gen Yin6Ping Huai7Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, ChinaShanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, ChinaShanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, ChinaShanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, ChinaShanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, ChinaSchool of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, ChinaDepartment of Electrical Engineering, University of California, Riverside, CA 92521-0204, USAShanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, ChinaRecently, 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.http://www.mdpi.com/1996-1944/8/12/5477piezoelectric materialsdensity functional calculationmechanical propertiesacoustic properties
collection DOAJ
language English
format Article
sources DOAJ
author Han Han
Cheng Cheng
Xiao-Gen Xiong
Jing Su
Jian-Xing Dai
Hui Wang
Gen Yin
Ping Huai
spellingShingle Han Han
Cheng Cheng
Xiao-Gen Xiong
Jing Su
Jian-Xing Dai
Hui Wang
Gen Yin
Ping Huai
Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations
Materials
piezoelectric materials
density functional calculation
mechanical properties
acoustic properties
author_facet Han Han
Cheng Cheng
Xiao-Gen Xiong
Jing Su
Jian-Xing Dai
Hui Wang
Gen Yin
Ping Huai
author_sort Han Han
title Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations
title_short Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations
title_full Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations
title_fullStr Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations
title_full_unstemmed Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF5 from First-Principles Calculations
title_sort piezoelectric, mechanical and acoustic properties of knanbof5 from first-principles calculations
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2015-12-01
description 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.
topic piezoelectric materials
density functional calculation
mechanical properties
acoustic properties
url http://www.mdpi.com/1996-1944/8/12/5477
work_keys_str_mv AT hanhan piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
AT chengcheng piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
AT xiaogenxiong piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
AT jingsu piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
AT jianxingdai piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
AT huiwang piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
AT genyin piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
AT pinghuai piezoelectricmechanicalandacousticpropertiesofknanbof5fromfirstprinciplescalculations
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