DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments-Reference-Cited by-同舟云学术

DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

Published:2020 Issue:27 Volume:44 Page:11602-11607
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Schira Romain¹²³⁴⁵,Latouche Camille¹²³⁴⁵^ORCID

Affiliation:

1. Université de Nantes

2. CNRS

3. Institut des Matériaux Jean Rouxel

4. IMN

5. F-44000 Nantes

Abstract

Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr₂V₂O₇, Ba₂V₂O₇, Ca₂VO₄Cl, Sr₂VO₄Cl, Mg₃V₂O₈ and Zn₃V₂O₈.

Funder

Centre National de la Recherche Scientifique

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2020/NJ/D0NJ02316G

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