Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion

The crystal and electronic structures, electrochemical properties and diffusion mechanism of NASICON-type Na₃V₂(PO₄)₃ have been investigated based on the hybrid density functional Heyd–Scuseria–Ernzerhof (HSE06).