Moloud Kaviani¹, Chiara Ricca¹, Ulrich Aschauer^1,2*

1 Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland

2 Department of Chemistry and Physics of Materials, University of Salzburg, Jakob-Haringer-Str. 2A, A-5020 Salzburg, Austria

* Corresponding authors emails: ulrichjohannes.aschauer@plus.ac.at

DOI10.24435/materialscloud:d1-4v [version v2]

Publication date: May 20, 2025

How to cite this record

Moloud Kaviani, Chiara Ricca, Ulrich Aschauer, Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures, Materials Cloud Archive 2025.77 (2025), https://doi.org/10.24435/materialscloud:d1-4v

Description

Super-exchange most often leads to antiferromagnetism in transition-metal perovskite oxides, yet ferromagnetism or ferrimagnetism would be preferred for many applications, for example in data storage. While alloying, epitaxial strain and defects were shown to lead to ferromagnetism, engineering this magnetic order remains a challenge. We propose, based on density functional theory calculations, a novel route to defect-engineer ferrimagnetism, which is based on preferential displacements of oxygen vacancies due to finite temperature vibrations. This mechanism has an unusual temperature dependence, as it is absent at 0K, strengthens with increasing temperature before vanishing once oxygen vacancies disorder, giving it a unique experimentally detectable signature.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:f0ae805853bc3b75f35f24e766e9f4e5	1.6 KiB	Description of data
diffmag.tar.gz MD5md5:5e1a7a9410a36f3e60181056eb989ba8	1.7 GiB	Raw DFT data and jupyter notebook

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External references

Keywords

Ferrimagnetism Oxygen vacancy Perovskite manganite MARVEL/DD5