First-principle calculations of electronic structures and polar properties of (κ, )-Ga2O3

Physical properties of κ- and -Ga2O3 are investigated using density functional theory. We utilized the supercell method considering the partial occupancies in -Ga2O3. The polarization values of these materials were analyzed to overcome the inconsistency between experimental and theoretical studies....

Full description

Saved in:
Bibliographic Details
Published inApplied physics express Vol. 11; no. 6
Main Authors Kim, Juyeong, Tahara, Daisuke, Miura, Yoshino, Kim, Bog G.
Format Journal Article
LanguageEnglish
Published The Japan Society of Applied Physics 01.06.2018
Online AccessGet full text

Cover

More Information
Summary:Physical properties of κ- and -Ga2O3 are investigated using density functional theory. We utilized the supercell method considering the partial occupancies in -Ga2O3. The polarization values of these materials were analyzed to overcome the inconsistency between experimental and theoretical studies. The polarization values of κ- and -Ga2O3 were ∼26.39 and 24.44 µC/cm2, respectively. The bandgap values of 4.62 and 4.27 eV were estimated with the hybrid functional method, which suggested an underestimation of the PBEsol functional values of 2.32 and 2.06 eV for κ- and -Ga2O3, respectively.
ISSN:1882-0778
1882-0786
DOI:10.7567/APEX.11.061101