Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures: a detailed NPT MD study
| Autor: | Namrata Jaykhedkar, Roman Bystrický, Milan Sýkora, Tomáš Bučko |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Journal of Materials Chemistry C. 10:12032-12042 |
| ISSN: | 2050-7534 2050-7526 |
| DOI: | 10.1039/d2tc02253b |
| Popis: | Thermal effects on the structure and electronic band gap of the needle-like and distorted perovskite phases of SrZrS3 were investigated over the temperature range 300–1200 K by means of ML-accelerated ab initio molecular dynamics in an NPT ensemble. |
| Databáze: | OpenAIRE |
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