Structure and Properties of Copper Pyrophosphate by First-Principle Calculations

Investigated the structural, electronic, and magnetic properties of copper pyrophosphate dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT). Simulations were performed with the generalized gradient approximation (GGA) of the exchange-correlation functi...

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Detalles Bibliográficos
Autores principales: Majtyka-Piłat, Anna, Wojtyniak, Marcin, Laskowski, Łukasz, Chrobak, Dariusz
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8836541/
https://www.ncbi.nlm.nih.gov/pubmed/35160787
http://dx.doi.org/10.3390/ma15030842

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8836541/
https://www.ncbi.nlm.nih.gov/pubmed/35160787
http://dx.doi.org/10.3390/ma15030842

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