Effects of Li Confined Motion on NMR Quadrupolar Interactions: A Combined (7)Li NMR and DFT‐MD Study of LiR(2)(PO(4))(3) (R=Ti or Zr) Phases

Ab initio molecular dynamics (MD) simulations and NMR GIPAW (gauge including projector augmented wave) calculations have been used to analyze the coordination and mobility of Li ions in LiTi(2)(PO(4))(3) (rhombohedral), LiZr(2)(PO(4))(3) (triclinic), and LiZr(2)(PO(4))(3) (rhombohedral) phases. Sign...

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Detalles Bibliográficos
Autores principales: Diez‐Gómez, Virginia, de Andres, Pedro L., Sanz, Jesús
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7079065/
https://www.ncbi.nlm.nih.gov/pubmed/31872959
http://dx.doi.org/10.1002/cssc.201902991

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7079065/
https://www.ncbi.nlm.nih.gov/pubmed/31872959
http://dx.doi.org/10.1002/cssc.201902991

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