Local-density approximation calculations (LDA) within density functional theory (DFT) and Berry phase approach within modern theory of polarization are performed to predict the structural and piezoelectric properties of ordered Sc0.5Ga0.5N alloys under compressive and tensile in-plane strain. This alloy is found to exhibit a tremendous piezoelectric response, associated with a phase transition from nonpolar 𝑝63/𝑚𝑐𝑐(𝐷6h) space group to a polar 𝑝63𝑚𝑐(𝐶6v) structure, at fixed Ga and Sc compositions when continuously changing the experimental accessible parameters (i.e. the compressive and tensile strain). The mechanism of the effects behind such anomalous behaviour is revealed and explained.
Volume 44, 2021
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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