| Issue |
EPJ Web Conf.
Volume 380, 2026
International Conference on Information Systems and Communication Technologies (ICISCT’25)
|
|
|---|---|---|
| Article Number | 02020 | |
| Number of page(s) | 12 | |
| Section | Artificial Intelligence, Advanced Control Systems, and Energy Management | |
| DOI | https://doi.org/10.1051/epjconf/202638002020 | |
| Published online | 03 August 2026 | |
https://doi.org/10.1051/epjconf/202638002020
Theoretical study of X4N (X=Sc and Y) antiperovskite by first principle calculations and Monte Carlo simulationone column format
1 TED Team, FPL, Abdelmalek Essaadi University, Tetouan, Morocco.
2 LSP, FS, Sidi Mohamed Ben Abdellah University, Fez, Morocco.
3 DP, FSE, University of Nusa Cendana, Kupang, Nusa Tenggara Timur, Indonesia.
* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.
Published online: 3 August 2026
Abstract
The structural, electronic, magnetic and elastic properties of X4N (X=Sc and Y) have been investigated in the framework of density functional theory (DFT) and Monte Carlo simulation (MC). The obtained results indicated that X4N exhibits a metallic behaviour, Sc4N is stable in ferromagnetic configuration with a total magnetic moment of 2.26μB while Y4N is stable in nonmagnetic configuration. The elastic constants and their derived parameters are studied and the results showed that these compounds are ductile. The Monte Carlo simulation was used to investigate the magnetic properties of Sc4N including the thermal magnetization and susceptibility. Moreover, the transition temperature TC, hysteresis cycle, coercive field and remanent magnetization are presented. The results also revealed that Sc4N Sc4N a ferromagnetic-to-paramagnetic transition at two different conditions, i.e. at 10 GPa and at temperature of 30 K.
© The Authors, published by EDP Sciences, 2026
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