Effects of Li Confined Motion on NMR Quadrupolar Interactions: A Combined ⁷ Li NMR and DFT-MD Study of LiR₂ (PO₄ )₃ (R=Ti or Zr) Phases.

ABSTRACT: 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 LiTi₂ (PO₄ )₃ (rhombohedral), LiZr₂ (PO₄ )₃ (triclinic), and LiZr₂ (PO₄ )₃ (rhombohedral) phases. Significant discrepancies are observed between static calculations of ⁷ Li quadrupolar parameters and experimental values. The dynamical origin of this disagreement is demonstrated by incorporating in the calculations thermal vibrations and local motion of atoms with MD simulations. For LiTi₂ (PO₄ )₃ , the quadrupolar constant associated with Li ions grows with temperatu

SUBMITTER: Diez-Gomez V 

PROVIDER: S-EPMC7079065 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature