Optical properties of group-3 metal hexaboride nanoparticles by first-principles calculations
- Department of Computer-Aided Engineering and Development, Sumitomo Metal Mining Co., Ltd., Minato-ku, Tokyo 105-8716 (Japan)
- Ichikawa Research Center, Sumitomo Metal Mining Co., Ltd., Ichikawa, Chiba 272-8588 (Japan)
LaB{sub 6} nanoparticles are widely used as solar control materials for strong near-infrared absorption and high visible transparency. In order to elucidate the origin of this unique optical property, first-principles calculations have been made for the energy-band structure and dielectric functions of R{sup III}B{sub 6} (R{sup III} = Sc, Y, La, Ac). On account of the precise assessment of the energy eigenvalues of vacant states in conduction band by employing the screened exchange method, as well as to the incorporation of the Drude term, dielectric functions and various physical properties of LaB{sub 6} have been reproduced in excellent agreement with experimental values. Systematic examinations of dielectric functions and electronic structures of the trivalent metal hexaborides have clarified the origin of the visible transparency and the near-infrared plasmon absorption of R{sup III}B{sub 6} nanoparticles.
- OSTI ID:
- 22660761
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 23; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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