José A. Flores-Livas^1*, Rafael Sarmiento-Pérez², Silvana Botti³, Stefan Goedecker¹, Miguel A. L. Marques⁴

1 Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland

2 Department of Chemistry, Universität Basel, Klingelbergstr. 80, 4056 Basel, Switzerland

3 Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, D-07743 Jena, Germany

4 Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany

* Corresponding authors emails: jflores.livas@gmail.com

DOI10.24435/materialscloud:2020.0008/v1 [version v1]

Publication date: Jan 20, 2020

How to cite this record

José A. Flores-Livas, Rafael Sarmiento-Pérez, Silvana Botti, Stefan Goedecker, Miguel A. L. Marques, Rare-earth magnetic nitride perovskites, Materials Cloud Archive 2020.0008/v1 (2020), https://doi.org/10.24435/materialscloud:2020.0008/v1

Description

We propose perovskite nitrides with magnetic rare-earth metals as novel materials with a range of technological applications. These materials appear to be thermodynamically stable and, in spite of possessing different crystal structures and different atomic environments, they retain the magnetic moment of the corresponding elemental rare-earth metal. We find both magnetic metals and semiconductors, with a wide range of magnetic moments and some systems posses record-high magnetic anisotropy energies. Further tuning of the electronic and magnetic properties can also be expected by doping with other rare-earths or by creating solid solutions. The synthesis of these exotic materials with unusual compositions would extend not only the accepted stability domain of perovskites but also open the way for a series of applications enabled by their rich physics.

Materials Cloud sections using this data

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File name	Size	Description
README.TXT MD5md5:6b6d514987236e88ab86ec7246af46bf	495 Bytes	README.TXT
Nitride_Perovskites_REM.zip MD5md5:4385bc0522cdfaf748c3f127c35a35c2	20.0 KiB	Energetically preferable structures for a series of lanthanides nitrides, in CIF format.

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Keywords

SNSF MARVEL/DD1 Nitride Perovskites Rare-Earth Metals Magnetic anisotropy energy