Ohmer, Dominik ; Opahle, Ingo ; Singh, Harish Kumar ; Zhang, Hongbin (2021)
Stability predictions of magnetic M₂AX compounds.
In: Journal of Physics: Condensed Matter, 2019, 31 (40)
doi: 10.26083/tuprints-00019329
Article, Secondary publication, Publisher's Version
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Item Type: | Article |
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Type of entry: | Secondary publication |
Title: | Stability predictions of magnetic M₂AX compounds |
Language: | English |
Date: | 6 September 2021 |
Place of Publication: | Darmstadt |
Year of primary publication: | 2019 |
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 |
Abstract: | 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: | 05 Dec 2024 16:23 |
URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/19329 |
PPN: | 485315807 |
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