Optical Properties of Heterodiamond BC₃ from First-Principles

Abstract:

First principles calculation for optical properties of a tetragonal BC₃ (t-BC₃) are performed through the pseudopotential density functional method. The exchange correlation potential is treated by the Perdew-Burke-Eruzerhof form of generalized gradient approximation. The basic optical constants including the real and imaginary parts of the dielectric function, the optical absorption coefficient, the reflectivity and the energy loss function were calculate in detail by this method. The results indicate that the t-BC₃ is an optical anisotropic crystal and its electron-deficiency characteristic can cause some features in low energy region.

• Periodical: Materials Science Forum (Volume 749)
• Pages: 551-555
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.749.551
• Online since: March 2013
• Authors: Lei Li, Wen Xue Li, Dong Han, She Wei Xin, Yi Yang, Wei Zhou, Ya Feng Lu
• Keywords: Density of States, Dielectric Function, First-Principle, Optical Property

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