Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion-Reference-Cited by-同舟云学术

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

Published:2015 Issue:45 Volume:17 Page:30433-30439
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bui Kieu My¹²³⁴⁵,Dinh Van An⁶⁷⁸³,Okada Susumu⁴⁵²³,Ohno Takahisa¹²³⁹¹⁰

Affiliation:

1. Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN)

2. Tsukuba

3. Japan

4. Graduate School of Pure and Applied Sciences

5. University of Tsukuba

6. Graduate School of Engineering

7. Osaka University

8. Suita

9. Computational Materials Science Unit (CMSU)

10. National Institute for Materials Science (NIMS)

Abstract

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).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP05323D

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