First-Principles Study of Piezoelectric Properties and Bonding Analysis in (Mg, X, Al)N Solid Solutions (X = Nb, Ti, Zr, Hf)

• Published in: ACS omega Vol. 4; no. 12; pp. 15081 - 15086
• Main Authors: Hirata, Kenji, Yamada, Hiroshi, Uehara, Masato, Anggraini, Sri Ayu, Akiyama, Morito
• Format: Journal Article
• Language: English
• Published: American Chemical Society 17.09.2019

The enhancement mechanism of piezoelectric properties by codoping Mg + X (X = Nb, Ti, Zr, Hf) into aluminum nitride (AlN) was investigated by first-principles calculations. Theoretically, the piezoelectric constant (d 33) can be increased when the elastic constant (C 33) is decreased and the piezoel...