Unraveling the relationships between heat-shielding properties and crystal structure using first-principles calculations

• Published in: Computational materials science 2023-10, Vol.230, p.112484, Article 112484
• Main Author: Yoshida, Tomohiro
• Format: Article
• Language: English
• Subjects: First-principles calculation and machine learning; Heat-shielding; Infrared; Nanoparticle; Plasmon
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2023.112484

The relationship between plasma frequency and crystal structure was revealed in terms of the heat-shielding ability of materials wherein they transmit visible-light and absorb near-infrared light by localized surface plasmon resonance. It has been shown that the plasma frequency can be predicted from compositional information of a material, but its relationship with crystal structure remains unclear. It is important to clarify the relationship between them, because a change in crystal structure can lead to a change in electronic state. We calculated the plasma frequency of 1390 oxides and nitrides with high-throughput calculations under the first-principles framework. Subsequently, all the materials were classified into seven crystal systems. We found that the cubic system was the crystal system with the highest plasma frequency, whereas the monoclinic system had the lowest plasma frequency. We investigated crystal structures that exhibit high plasma frequencies. We evaluated structural similarity and found that the composition of cubic and monoclinic systems can be represented by the general chemical formula ABC3, that is, both have a perovskite crystal structure. The cubic and monoclinic perovskite structures can be distinguished based on the presence of the rotation of the BC6 octahedron. Therefore, changes in plasma frequency due to the rotation of the BC6 octahedron was calculated. We found that BC6 rotation reduced plasma frequency. Furthermore, we investigated the visible-light absorption characteristics of cubic structure to evaluate their suitability for heat-shielding materials. We found the cubic perovskite structure appropriate for heat-shielding materials. [Display omitted]