A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite-Reference-Cited by-同舟云学术

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

Published:2018 Issue:32 Volume:20 Page:20970-20980
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Maul Jefferson¹²³⁴⁵^ORCID,dos Santos Iêda Maria Garcia⁵⁶⁷⁸⁹,Sambrano Julio Ricardo¹⁰¹¹¹²¹³⁹,Casassa Silvia¹²³⁴^ORCID,Erba Alessandro¹²³⁴^ORCID

Affiliation:

1. Dipartimento di Chimica

2. Università degli studi di Torino

3. 10125 Torino

4. Italy

5. Núcleo de Pesquisa e Extensão

6. Laboratório de Combustíveis e Materiais

7. Universidade Federal da Paraíba

8. João Pessoa

9. Brazil

10. Computational Simulation Group

11. CDMF-UNESP

12. São Paulo State University

13. Bauru

Abstract

In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO₃ perovskite, by means of density functional theory, focusing on energetic and electronic properties.

Funder

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/2018/CP/C8CP03481H

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5. Effect of A and B-site cations on surface exchange coefficient for ABO3 perovskite materials

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