[19p-PB8-1~23] 21 Joint Session K (Poster)

[19p-PB8-14] First-principles calculation of elastic and piezoelectric constants and spontaneous polarization of Pna2₁-M₂O₃ (M=Al, Ga, In, Sc, Y) single crystals and alloys

〇Kazuhiro Shimada¹, Jun Hasegawa¹, Daichi Nikaido¹, Takumi Sato¹, Hiroyuki Matsushima¹ (1.Kanto Gakuin Univ.)

Keywords:sesquioxides, piezoelectric properties, first-principles calculation

The stable crystal structure of Al₂O₃, Ga₂O₃, and In₂O₃ is different each other, and their many possible crystal structures have inversion symmetry. k-Ga₂O₃ with Pna2₁ symmetry does not have inversion symmetry and thus indicates piezoelectric response. Only a few papers report the spontaneous polarization and piezoelectric constant of k-Ga₂O₃, and the details of piezoelectric properties of sesquioxides other than Ga₂O₃ have not yet been clarified. In this study, we report on the first-principles calculation of piezoelectric properties as well as spontaneous polarization for five group III sesquioxide crystals and some of the alloys.