Strong enhancement of piezoelectric constants in ScxAl1-xN: First-principles calculations
Strong enhancement of piezoelectric constants in ScxAl1-xN: First-principles calculations
复制标题
DOI：
10.1063/1.4953856
复制
发表时间：
2016-06-01
期刊：
影响因子：
1.6
通讯作者：
Oguchi, Tamio
中科院分区：
文献类型：
--
作者：
Momida, Hiroyoshi;Teshigahara, Akihiko;Oguchi, Tamio
通过第一性原理计算，我们从理论上研究了ScxAl 1-xN在整个x范围内的压电性。我们发现，纤锌矿型的ScxAl 1-xN的压电常数显着增强x从0增加到0.75。然而，结构相之间的能量稳定性分析表明，在x约为0.5或更高时，ScxAl型相变得比纤锌矿型相更稳定，干扰纤锌矿型ScxAl 1-xN实现最大压电性的能力。此外，我们对A（0.5）B（0.5）N（A = Sc，Y，La和B = Al，Ga，In）中的元素组合对压电性的依赖性的研究表明，Sc，Y和La分别对AlN，GaN和InN中的压电常数的增强具有最强的作用。(C)2016年作者。所有文章内容，除非另有说明，是根据知识共享署名（CC BY）许可证（http：//creativecommons.org/licenses/by/4.0/）。
We theoretically investigate the piezoelectricity of ScxAl1-xN in the entire range of x by first-principles calculations. We find that the piezoelectric constants of wurtzite-type ScxAl1-xN significantly enhance as x increases from 0 to 0.75. However, the energy stability analyses between structure phases show that the cubic-type phases become more stable than the wurtzite-type phases at x of approximately 0.5 and higher, interfering with the ability of wurtzite-type ScxAl1-xN to realize the maximum piezoelectricity. Moreover, our study on element combination dependences on piezo-electricity in A(0.5)B(0.5)N (A = Sc, Y, La and B = Al, Ga, In) indicates that Sc, Y, and La have the strongest effect on the enhancement of piezoelectric constants in AlN, GaN, and InN, respectively. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).