Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Antiperovskites
Silver-based chalcohalide antiperovskites (CAPs), Ag_{3}BC (B=S, Se; C=Cl,Br,I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational, and ionic transport properties. However, the structural features and phase stability of CAP remain poorly investigated to dat...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2025-04-01
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| Series: | PRX Energy |
| Online Access: | http://doi.org/10.1103/PRXEnergy.4.023002 |
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