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Materials Query for Optical Applications
This tool queries all the cubic materials in the MP database, then a set of mechanical and optical properties based filters are applied to downselect the materials appropriate for optical applications
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Abstract
The objective of this tool is to find suitable materials for optical applications. We obtain data from Materials Project (MP) database, which uses electronic structure calculations to determine materials' properties. First, we query all the cubic materials in the MP database, then a set of mechanical and optical properties based filters are applied to downselect the materials appropriate for optical applications. We extend the work in Ref. [1] to all the cubic materials and an additional filter based on elastic isotropy is also applied. We predict infrared (IR) and ultraviolet (UV) wavelengths' cutoff from phonon density of states (ph-DOS) and bandgap, respectively.
References
1. Kim, Hyunjun, et al. "IR transmission prediction, processing, and characterization of dense La2Ce2O7." Journal of the American Ceramic Society 104.11 (2021): 5659-5670.
2. Batouche, M., et al. "Structural, electronic, optical and elastic properties of XLa2S4 (X= Ba; Ca): Ab initio study." Physica B: Condensed Matter 558 (2019): 91-99.
3. Morales-García, Ángel, Rosendo Valero, and Francesc Illas. "An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations." The Journal of Physical Chemistry C 121.34 (2017): 18862-18866.
Cite this work
Researchers should cite this work as follows:
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2. https://materialsproject.org/
2. Kim, Hyunjun, et al. "IR transmission prediction, processing, and characterization of dense La2Ce2O7." Journal of the American Ceramic Society 104.11 (2021): 5659-5670.
3. Batouche, M., et al. "Structural, electronic, optical and elastic properties of XLa2S4 (X= Ba; Ca): Ab initio study." Physica B: Condensed Matter 558 (2019): 91-99.
4. Morales-García, Ángel, Rosendo Valero, and Francesc Illas. "An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations." The Journal of Physical Chemistry C 121.34 (2017): 18862-18866.