Computational study of halide perovskite-derived A2BX6 inorganic compounds : chemical trends in electronic structure and structural stability

• Main Authors: Cai, Yao, Xie, Wei, Ding, Hong, Chen, Yan, Thirumal, Krishnamoorthy, Wong, Lydia Helena, Mathews, Nripan, Mhaisalkar, Subodh Gautam, Sherburne, Matthew, Asta, Mark
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2020
• Subjects: Engineering::Materials; Band Structure; Anions
• Online Access: https://hdl.handle.net/10356/140302
• Institution: Nanyang Technological University

The electronic structure and energetic stability of A2BX6 halide compounds with the cubic and tetragonal variants of the perovskite-derived K2PtCl6 prototype structure are investigated computationally within the frameworks of density-functional-theory (DFT) and hybrid (HSE06) functionals. The HSE06...