A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials-Reference-Cited by-同舟云学术

A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

Published:2018 Issue:45 Volume:20 Page:28382-28392
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ribeiro R. A. P.¹²³⁴^ORCID,Longo E.⁵⁶⁷⁴,Andrés J.⁸⁹¹⁰¹¹^ORCID,de Lazaro S. R.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. State University of Ponta Grossa

3. Ponta Grossa

4. Brazil

5. CDMF-UFSCar

6. Universidade Federal de São Carlos

7. São Carlos 13565-905

8. Department of Physical and Analytical Chemistry

9. University Jaume I (UJI)

10. Castelló 12071

11. Spain

Abstract

In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO₃ (A = Mn, Fe, Ni), first-principles calculations were carried out for bulk and non-polar (110) surface models, showing that controlling oxygen vacancies can be a valuable strategy to tailor the multiferroic properties.

Funder

Fundação Araucária

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Generalitat Valenciana

Fundação de Amparo à Pesquisa do Estado de São Paulo

Ministerio de Economía, Industria y Competitividad, Gobierno de España

Universitat Jaume I

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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