1. Ab initio study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO4.
- Author
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Xiaoqing Yang, Pan Guo, Shunbo Hu, Zhibin Gao, Wenliang Yao, Jinrong Cheng, Poncé, Samuel, Wang, Baigeng, and Wei Ren
- Abstract
Gallium-phosphate (GaPO
4 ) is one of the ultra-high thermally stable piezoelectric materials with a high critical temperature of 1206 K. Here, first principles calculations with quasi-harmonic approximation are performed to study thermal and other physical properties of a-GaPO4 . For the electronic structure, we focus on the electron-phonon interaction and lattice expansion effects on the temperature-dependent band gap, which plays a significant role in zero-point renormalization. Significantly, the large piezoelectric constants e11 primarily comes from intrinsic sensitivity of Ga and O sites to axial strain, while P atoms contribute little, which remains true in other quartz-like type APO4 (A = B, Al, In). Our work provides an insight into the temperature-dependent electronic and piezoelectric properties of a-GaPO4 and motivates its applications in a high temperature environment. [ABSTRACT FROM AUTHOR]- Published
- 2024
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