The effect of long-range interactions on the infrared and Raman spectra of aragonite (CaCO3, Pmcn) up to 25 GPa
Abstract Long-range interactions are relevant in the physical description of materials, even for those where other stronger bonds give the leading contributions. In this work, we demonstrate this assertion by simulating the infrared and Raman spectra of aragonite, an important calcium carbonate poly...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-02-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-29783-7 |