Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties-Reference-Cited by-同舟云学术

Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

Published:2020 Issue:29 Volume:22 Page:16562-16570
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Souza Juliana Kelly D.¹²³⁴⁵^ORCID,Duarte Thiago M.¹²³⁴⁵^ORCID,dos Santos Iêda Maria Garcia¹²³⁴⁵^ORCID,Sambrano Júlio Ricardo⁶⁷⁸⁹⁵^ORCID,Maia Ary da Silva¹²³⁴⁵^ORCID,dos Reis Albuquerque Anderson¹⁰¹¹¹²¹³⁵^ORCID

Affiliation:

1. NPE-Lacom

2. INCTMN-UFPB

3. Universidade Federal da Paraíba

4. João Pessoa

5. Brazil

6. Grupo de Modelagem e Simulação Molecular

7. INCTMN-UNESP

8. São Paulo State University

9. Bauru

10. Institute of Chemistry

11. Federal University of Rio Grande do Norte

12. UFRN

13. Natal

Abstract

DFT calculation applied to K₄Nb₆O₁₇ allowed to identify and correlate its electronic and vibrational properties with [NbO₆] intraoctahedral distortion.

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Universidade Estadual Paulista

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01581D

Reference40 articles.