| Autor: |
Rajiv K. Chouhan, Tyler J. Del Rose, Yaroslav Mudryk, Vitalij K. Pecharsky |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
AIP Advances, Vol 12, Iss 3, Pp 035130-035130-5 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
2158-3226 |
| DOI: |
10.1063/9.0000334 |
| Popis: |
We studied the LaFeSi phase using density functional theory based full-potential linearized augmented plane wave (FP-LAPW) method. Specifically we examined the effect of p-element substitution on the stability and magnetic properties focusing on pathways to induce Fe magnetic moments. We demonstrate that either partial or complete substitutions at the Si 2c-site by several p-block elements lead to non-zero Fe moments. Our theoretical study shows that partially substituted LaFeSi1-yGay and LaFeSi1-yAly are more thermodynamically stable than the fully substituted LaFeGa and LaFeAl. We also found that the P substitutions, either partial or complete, have the most negative formation energies, however the compounds containing phosphorus are non-magnetic. Our work highlights a pathway toward manipulations of the otherwise quenched Fe-moments in LaFeSi-related compounds and help in advancing the potential magnetic functionalities of LaFeX compounds. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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