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
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Ohmer_2019_J._Phys.__Condens._Matter_31_405902.pdf 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 |
| 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: | 06 Sep 2021 12:11 |
| URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/19329 |
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