Abstract
The structural, electronic, magnetic, and optical properties of GdB6 are studied using the first-principles calculations. Calculated values for magnetic and optical properties and lattice constant are found to be consistent with previously reported experimental results. The calculated results show that GdB6 is a perfect near-infrared absorption/reflectance material that could serve as a solar radiation shielding material for windows with high visible light transmittance, similar to LaB6, which is assigned to its plasma oscillation and a collective oscillation (volume plasmon) of carrier electrons. It was found that the magnetic 4f electrons of Gd are not relevant to the important optical properties of GdB6. These theoretical studies serve as a reference for future studies.
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