Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+U and meta-GGA SCAN+U-Reference-Cited by-同舟云学术

Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+U and meta-GGA SCAN+U

Published:2021 Issue:14 Volume:23 Page:8571-8584
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kaczkowski Jakub¹²³⁴^ORCID,Pugaczowa-Michalska Maria¹²³⁴,Płowaś-Korus Iwona¹²³⁴^ORCID

Affiliation:

1. Institute of Molecular Physics

2. Polish Academy of Sciences

3. 60-179 Poznań

4. Poland

Abstract

The presented DFT+U calculations revealed that the doping of BiFeO₃ with Al and Ga reduced the energy barrier between R3c-G and Cm-C phases whereas for Sc and In the energy difference between both phases increased.

Funder

Narodowe Centrum Nauki

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06157C

Reference72 articles.

1. Physics and Applications of Bismuth Ferrite

2. Destruction of spin cycloid in (111)c-oriented BiFeO3 thin films by epitiaxial constraint: Enhanced polarization and release of latent magnetization

3. Ab InitioIndications for Giant Magnetoelectric Effects Driven by Structural Softness

4. Reduced Leakage Current in BiFeO3Thin Films on Si Substrates Formed by a Chemical Solution Method

5. Synthesis and properties of bismuth ferrite multiferroic flowers

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