First-principles study of the structural, electronic, and optical properties of Ga2 O3 in its monoclinic and hexagonal phases
Document Type
Article
Publication Date
12-5-2006
Abstract
We report the results of a comprehensive study on the structural, electronic, and optical properties of Ga2 O3 in its ambient, monoclinic (β) and high-pressure, hexagonal (α) phases in the framework of all-electron density functional theory. In both phases, the conduction band minimum is at the zone center while the valance band maximum is rather flat in the k space. The calculated electron effective mass me* m0 comes out to be 0.342 and 0.276 for β- Ga2 O3 and α- Ga2 O3, respectively. The dynamic dielectric function, reflectance, and energy-loss function for both phases are reported for a wide energy range of 0-50 eV. The subtle differences in electronic and optical properties can be attributed to the higher symmetry, coordination number of Ga atoms, and packing density in α- Ga2 O3 relative to that in β- Ga2 O3. © 2006 The American Physical Society.
Publication Title
Physical Review B - Condensed Matter and Materials Physics
Recommended Citation
He, H.,
Orlando, R.,
Blanco, M.,
Pandey, R.,
Amzallag, E.,
Baraille, I.,
&
Rérat, M.
(2006).
First-principles study of the structural, electronic, and optical properties of Ga2 O3 in its monoclinic and hexagonal phases.
Physical Review B - Condensed Matter and Materials Physics,
74(19).
http://doi.org/10.1103/PhysRevB.74.195123
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10036