Piezoelectricity in K1-xNaxNbO3: First-principles calculation

doi:10.1088/1674-1056/24/5/053101

中国物理B ›› 2015, Vol. 24 ›› Issue (5): 53101-053101.doi: 10.1088/1674-1056/24/5/053101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Piezoelectricity in K_1-xNa_xNbO₃: First-principles calculation

李强, 张锐, 吕天全, 郑立梅

Condensed Matter Science and Technology Institute, Harbin Institute of Technology, Harbin 150080, China

收稿日期:2014-09-15 修回日期:2014-12-08 出版日期:2015-05-05 发布日期:2015-05-05
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2013CB632900).

Piezoelectricity in K_1-xNa_xNbO₃: First-principles calculation

Li Qiang (李强), Zhang Rui (张锐), Lv Tian-Quan (吕天全), Zheng Li-Mei (郑立梅)

Condensed Matter Science and Technology Institute, Harbin Institute of Technology, Harbin 150080, China

Received:2014-09-15 Revised:2014-12-08 Online:2015-05-05 Published:2015-05-05
Contact: Zhang Rui, Lv Tian-Quan E-mail:ruizhang_ccmst@hit.edu.cn;ltq@hit.edu.cn
About author:31.15.A-; 77.65.-j; 77.84.Cg
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2013CB632900).

摘要/Abstract

摘要： The piezoelectric properties of K_1-xNa_xNbO₃ are studied by using first-principles calculations within virtual crystal approximation. To understand the critical factors for the high piezoelectric response in K_1-xNa_xNbO₃, the total energy, piezoelectric coefficient, elastic property, density of state, Born effective charge, and energy barrier on polarization rotation paths are systematically investigated. The morphotropic phase boundary in K_1-xNa_xNbO₃ is predicted to occur at x = 0.521, which is in good agreement with the available experimental data. At the morphotropic phase boundary, the longitudinal piezoelectric coefficient d₃₃ of orthorhombic K_0.5Na_0.5NbO₃ reaches a maximum value. The rotated maximum of d₃₃^* is found to be along the 50° direction away from the spontaneous polarization (close to the [001] direction). The moderate bulk and shear modulus are conducive to improving the piezoelectric response. By analyzing the energy barrier on polarization rotation paths, it is found that the polarization rotation of orthorhombic K_0.5Na_0.5NbO₃ becomes easier compared with orthorhombic KNbO₃, which proves that the high piezoelectric response is attributed to the flattening of the free energy at compositions close to the morphotropic phase boundary.

关键词: first principles, morphotropic phase boundary, piezoelectricity, virtual crystal approximation

Abstract: The piezoelectric properties of K_1-xNa_xNbO₃ are studied by using first-principles calculations within virtual crystal approximation. To understand the critical factors for the high piezoelectric response in K_1-xNa_xNbO₃, the total energy, piezoelectric coefficient, elastic property, density of state, Born effective charge, and energy barrier on polarization rotation paths are systematically investigated. The morphotropic phase boundary in K_1-xNa_xNbO₃ is predicted to occur at x = 0.521, which is in good agreement with the available experimental data. At the morphotropic phase boundary, the longitudinal piezoelectric coefficient d₃₃ of orthorhombic K_0.5Na_0.5NbO₃ reaches a maximum value. The rotated maximum of d₃₃^* is found to be along the 50° direction away from the spontaneous polarization (close to the [001] direction). The moderate bulk and shear modulus are conducive to improving the piezoelectric response. By analyzing the energy barrier on polarization rotation paths, it is found that the polarization rotation of orthorhombic K_0.5Na_0.5NbO₃ becomes easier compared with orthorhombic KNbO₃, which proves that the high piezoelectric response is attributed to the flattening of the free energy at compositions close to the morphotropic phase boundary.

Key words: first principles, morphotropic phase boundary, piezoelectricity, virtual crystal approximation

中图分类号: (Ab initio calculations)

31.15.A-

77.65.-j (Piezoelectricity and electromechanical effects) 77.84.Cg (PZT ceramics and other titanates)

李强, 张锐, 吕天全, 郑立梅. Piezoelectricity in K_1-xNa_xNbO₃: First-principles calculation[J]. 中国物理B, 2015, 24(5): 53101-053101.

Li Qiang (李强), Zhang Rui (张锐), Lv Tian-Quan (吕天全), Zheng Li-Mei (郑立梅). Piezoelectricity in K_1-xNa_xNbO₃: First-principles calculation[J]. Chin. Phys. B, 2015, 24(5): 53101-053101.

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Piezoelectricity in K_1-xNa_xNbO₃: First-principles calculation

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