Ab initio study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO4

Yang, Xiaoqing;Guo, Pan;Hu, Shunbo;Gao, Zhibin;Ren, Wei;et.al.
(2024) Physical Chemistry Chemical Physics — Vol. 26, n° 32, p. 21530-21537 (2024)

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Authors
  • Yang, Xiaoqingorcid-logoSchool of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China
    Author
  • Guo, Panorcid-logoPhysics Department, Materials Genome Institute, State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of High Temperature Superconductors, International Centre for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, China.
    Author
  • Hu, Shunboorcid-logoPhysics Department, Materials Genome Institute, State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of High Temperature Superconductors, International Centre for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, China.
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  • Gao, Zhibinorcid-logoState Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
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  • Poncé, Samuelorcid-logoUCLouvain
    Author
  • Ren, Weiorcid-logoPhysics Department, Materials Genome Institute, State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of High Temperature Superconductors, International Centre for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, China.
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Abstract
Gallium-phosphate (GaPO4) 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 α-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 α-GaPO4 and motivates its applications in a high temperature environment.
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Yang, X., Guo, P., Hu, S., Gao, Z., Yao, W., Cheng, J., Poncé, S., Wang, B., & Ren, W. (2024). Ab initio study of temperature-dependent piezoelectric and electronic properties of thermally stable GaPO4. Physical Chemistry Chemical Physics, 26(32), 21530-21537. https://doi.org/10.1039/d4cp02270j (Original work published 2024)