TU Darmstadt / ULB / TUprints

Stability predictions of magnetic M₂AX compounds

Ohmer, Dominik ; Opahle, Ingo ; Singh, Harish Kumar ; Zhang, Hongbin (2021)
Stability predictions of magnetic M₂AX compounds.
In: Journal of Physics: Condensed Matter, 2021, 31 (40)
doi: 10.26083/tuprints-00019329
Article, Secondary publication, Publisher's Version

Copyright Information: CC BY 3.0 Unported - Creative Commons, Attribution.

Download (1MB) | Preview
Item Type: Article
Type of entry: Secondary publication
Title: Stability predictions of magnetic M₂AX compounds
Language: English
Date: 2021
Year of primary publication: 2021
Publisher: IOP Publishing
Journal or Publication Title: Journal of Physics: Condensed Matter
Volume of the journal: 31
Issue Number: 40
Collation: 6 Seiten
DOI: 10.26083/tuprints-00019329
Corresponding Links:
Origin: Secondary publication via sponsored Golden Open Access

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).

Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-193294
Classification DDC: 600 Technology, medicine, applied sciences > 600 Technology
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
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/19329
Actions (login required)
View Item View Item