Unraveling the electronic structure, mechanical, and dielectric properties of ZnPurBr-MOF: Ab initio calculations
A novel nanocrystalline metal–organic framework (MOF), ZnPurBr, was recently discovered to undergo an unusual thermal solid–solid phase transition, resulting in a stable high-temperature phase structure, ZnPurBr-HT. In order to fully elucidate this fascinating phase transition, the structural, elect...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2020-11-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/5.0022647 |