[10a-PA4-1~10] 9.1 Dielectrics, ferroelectrics

[10a-PA4-9] Bonding analyses of Mg+X (X= Ti, Zr, Hf, Nb) doped AlN by the COHP method

〇Kenji Hirata¹, Hiroshi Yamada¹, Sri Ayu Anggraini¹, Masato Uehara¹, Morito Akiyama¹ (1.AIST)

Keywords:piezoelectric material, first-principles calculation, aluminum nitride

The improvement of piezoelectric properties of AlN by the addition of Mg+X(X=Ti, Zr, Hf, Nb) have been reported by theoretical and experimental investigations. However, the enhancement mechanism for the piezoelectric property is not clear and it is important to evaluate them for materials design. In present work, we calculated the piezoelectric constants of Mg+X(X=Ti, Zr, Hf, Nb) doped AlN by first-principles calculations and compared the results with the case of Sc doped AlN which has high piezoelectric response. Furthermore, the origin of improvement of piezoelectric characteristics was discussed from the viewpoint of interatomic bonding.