Optical Properties of LaB₆: A Computer Aided Simulation

Abstract:

We report ab initio calculations of the structural, elastic and optical properties of the compound LaB6 as a function of pressure. The computation is based on the density functional theory in combination with the generalized gradient approximation functional. The calculated lattice constants and elastic moduli are compared with the theoretical results and a good agreement is found. LaB6 can retain its mechanical stability in the pressure range of 0-20GPa. Besides, the frequency-dependent dielectric function, absorption coefficient and loss function of LaB6 are also obtained. The calculated static dielectric function is 8.8 at 0GPa and 5GPa. The computed results should be testified by experiments.

• Periodical: Advanced Materials Research (Volume 571)
• Pages: 292-295
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.571.292
• Online since: September 2012
• Authors: Ben Hai Yu, Chao Xu, Dong Chen
• Keywords: Ab Initio, Information Science, Lanthanum Hexaboride, Optical Property

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