IR transmission prediction, processing, and characterization of dense La ₂ Ce ₂ O ₇

Abstract

Abstract High‐throughput computation, based on density functional theory (HT‐DFT), is used to predict the bounds for optical transparency, from the ultraviolet to the infrared, for materials in the pyrochlore family. The HT‐DFT approach adopted here uses an initial screening from Materials‐Project database, with millions of calculated properties. Band gaps and phonon spectra were calculated from selected pyrochlore crystal structures taken from the Materials Project database. Short and long wavelength bounds for optical transparency were calculated for chemistries with stable, cubic structures. The calculations predict that La 2 Ce 2 O 7 has one of the broadest range of transparency for the pyrochlore family. Based on these calculations, dense polycrystalline samples of La 2 Ce 2 O 7 were produced by sintering and hot‐isostatic pressing. Transparency was characterized by methods that did not require large samples with high optical quality, obtaining 7.15 and 7.5 µm at 95% and 90% normalized transmittance, respectively. Bandgap calculations suggest a lower bound of UV transparency cut‐off of 0.3 µm. The infrared wavelength cut‐off is higher than that reported for other pyrochlores, and higher than for yttria, zirconia, or other common infrared transparent ceramics. We discuss our prediction and characterization methods as well as the suitability of pyrochlores for mid‐ and far‐infrared optical applications.