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Stability predictions of magnetic M₂AX compounds

Ohmer, Dominik ; Opahle, Ingo ; Singh, Harish Kumar ; Zhang, Hongbin (2021):
Stability predictions of magnetic M₂AX compounds. (Publisher's Version)
In: Journal of Physics: Condensed Matter, 31 (40), IOP Publishing, ISSN 0953-8984, e-ISSN 1361-648X,
DOI: 10.26083/tuprints-00019329,

Available under: CC-BY 3.0 Unported - Creative Commons, Attribution.

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Item Type: Article
Origin: Secondary publication via sponsored Golden Open Access
Status: Publisher's Version
Title: Stability predictions of magnetic M₂AX compounds
Language: English

Based on high throughput density functional theory calculations, we evaluated systematically the stability of 580 M₂AX compounds. The thermodynamic, mechanical, and dynamical stability and the magnetic structure are calculated. We found 20 compounds fulfilling all three stability criteria, confirming Cr₂AlC, Cr₂GeC, Cr₂GaC, Cr₂GaN, and Mn₂GaC, which have been synthesized. The stability trends with respect to the M- and A-elements are discussed by analyzing the formation energies, indicating that Cr and Mn containing M₂AX compounds are more stable than Fe, Co, or Ni containing compounds. Further insights on the stability are obtained by detailed analysis of the crystal orbital Hamilton population (COHP).

Journal or Publication Title: Journal of Physics: Condensed Matter
Volume of the journal: 31
Issue Number: 40
Publisher: IOP Publishing
Collation: 6 Seiten
Classification DDC: 600 Technik, Medizin, angewandte Wissenschaften > 600 Technik
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
Date Deposited: 06 Sep 2021 12:10
Last Modified: 06 Sep 2021 12:11
DOI: 10.26083/tuprints-00019329
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-193294
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/19329
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