Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study-Reference-Cited by-同舟云学术

Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study

Published:2017 Issue:5 Volume:19 Page:3738-3755
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Heifets Eugene¹²³^ORCID,Kotomin Eugene A.¹²³⁴⁵,Bagaturyants Alexander A.⁶⁷⁸⁹¹⁰,Maier Joachim¹²³

Affiliation:

1. Max Planck Institute for Solid State Research

2. Stuttgart 70569

3. Germany

4. Institute for Solid State Physics

5. The University of Latvia

6. National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)

7. Moscow 115409

8. Russia

9. Photochemistry Center RAS Federal State Institution

10. Federal Research Center Crystallography and Photonics Russian Academy of Science

Abstract

Environmental conditions for the stability of LaFeO₃ and BiFeO₃ perovskites were assessed using the phase diagrams derived from the results of hybrid density functional calculations of the total energies of these perovskites, related binary oxides and the oxygen molecule.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP07986E

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5. Sheet Resistance in Thin Film Solid Oxide Fuel Cell Model Cathodes: A Case Study on Circular Bi1-xSrxFeO3-δ Microelectrodes

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