First-principles study of the optical properties of BeO in its ambient and high-pressure phases
Document Type
Article
Publication Date
5-1-2009
Abstract
Optical properties such as the dynamic dielectric function, reflectance, and energy-loss function of beryllium oxide (BeO) in its ambient and high-pressure phases are reported for a wide energy range of 0-50 eV. The calculations of optical properties employ first-principles methods based on all-electron density functional theory together with sum over states and finite-field methods. Our results show subtle differences in the calculated optical properties of the wurtzite, zincblende, rocksalt and CsCl phases of BeO, which may be attributed to the higher symmetry and packing density of these phases. For the wurtzite phase, the calculated band gap of 10.4 eV corresponds well with the experimental value of 10.6 eV and the calculated (average) index of refraction of 1.70 shows excellent agreement with the experimental value of 1.72. © 2009 Elsevier Ltd. All rights reserved.
Publication Title
Journal of Physics and Chemistry of Solids
Recommended Citation
Groh, D.,
Pandey, R.,
Sahariah, M.,
Amzallag, E.,
Baraille, I.,
&
Rérat, M.
(2009).
First-principles study of the optical properties of BeO in its ambient and high-pressure phases.
Journal of Physics and Chemistry of Solids,
70(5), 789-795.
http://doi.org/10.1016/j.jpcs.2009.03.013
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6796