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First-Principles Calculations with Six Structures of Alkaline Earth Metal Cyanide A(CN)(2) (A = Be, Mg, Ca, Sr, and Ba): Structural, Electrical, and Phonon Properties
[Image: see text] This work examines six structures (P4̅3m, P4(2)nm, R3m, P2(1)/c, R3̅m, and C2/m) of alkaline earth metal cyanide A(CN)(2) (A = Be, Mg, Ca, Sr, and Ba) using first-principles calculations. The symmetries of P4̅3m, P4(2)nm, and R3m reflect a variation of Pn3̅m, previously reported as...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9878677/ https://www.ncbi.nlm.nih.gov/pubmed/36713722 http://dx.doi.org/10.1021/acsomega.2c05667 |