Computational study of halide perovskite-derived A2BX6 inorganic compounds : chemical trends in electronic structure and structural stability
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...
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Main Authors: | Cai, Yao, Xie, Wei, Ding, Hong, Chen, Yan, Thirumal, Krishnamoorthy, Wong, Lydia Helena, Mathews, Nripan, Mhaisalkar, Subodh Gautam, Sherburne, Matthew, Asta, Mark |
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Other Authors: | School of Materials Science & Engineering |
Format: | Article |
Language: | English |
Published: |
2020
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Subjects: | |
Online Access: | https://hdl.handle.net/10356/140302 |
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Institution: | Nanyang Technological University |
Language: | English |
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