Effects of lattice parameters on piezoelectric constants in wurtzite materials: A theoretical study using first-principles and statistical-learning methods
Effects of lattice parameters on piezoelectric constants in wurtzite materials: A theoretical study using first-principles and statistical-learning methods
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DOI：
10.7567/apex.11.041201
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发表时间：
2018-04-01
影响因子：
2.3
通讯作者：
Oguchi, Tamio
中科院分区：
文献类型：
--
作者：
Momida, Hiroyoshi;Oguchi, Tamio
利用第一性原理和统计学习方法对结构数据库中列出的纤锌矿材料的纵向压电常数（e(33)）值进行计算和分析。理论上表明，高e（33）的纤锌矿材料通常具有较小的晶格常数比（c/a），几乎与组成元素无关，近似表示为e（33）与c/a - (c/a)(0)成正比，理想晶格常数比（c/a）(0)。这种关系也适用于高压电三元材料，如ScxAl1-xN。我们通过识别具有较小c/a值的材料进行了高压电纤锌矿材料的搜索。提出用Ca取代Zn可以显著增强ZnO的压电性。(C) 2018 .日本应用物理学会。
Longitudinal piezoelectric constant (e(33)) values of wurtzite materials, which are listed in a structure database, are calculated and analyzed by using first-principles and statistical learning methods. It is theoretically shown that wurtzite materials with high e(33) generally have small lattice constant ratios (c/a) almost independent of constituent elements, and approximately expressed as e(33) proportional to c/a - (c/a)(0) with ideal lattice constant ratio (c/a)(0). This relation also holds for highly-piezoelectric ternary materials such as ScxAl1-xN. We conducted a search for high-piezoelectric wurtzite materials by identifying materials with smaller c/a values. It is proposed that the piezoelectricity of ZnO can be significantly enhanced by substitutions of Zn with Ca. (C) 2018 The Japan Society of Applied Physics.