Electronic and Magnetic Properties of Mn2YSn (Y = Ru, Rh, and Pd) Heusler Alloys Under Hydrostatic Pressure

• Published in: Journal of electronic materials 2022-12, Vol.51 (12), p.7092-7104
• Main Authors: Zeffane, S., Haddou, A., Mokhtari, M., Amari, D., Dahmane, F., Khenata, R., Ahmed, R., Bin Omran, S., Mebed, Abdeazim M., Mushtaq, Muhammad
• Format: Article
• Language: English
• Subjects: Alloys; Characterization and Evaluation of Materials; Chemistry and Materials Science; Density functional theory; Electronics and Microelectronics; Energy; First principles; Heusler alloys; Hydrostatic pressure; Instrumentation; Lattice parameters; Magnetic properties; Materials Science; Optical and Electronic Materials; Original Research Article; Physics; Plane waves; Pressure effects; Rhodium; Ruthenium; Science; Solid State Physics
• ISSN: 0361-5235; 1543-186X
• DOI: 10.1007/s11664-022-09945-5

Heusler materials have shown a ground-breaking role in material research because of their widespread applicability in modern technologies and multi-dimensional properties. In this study, the pressure effects on the structural, electronic, and magnetic properties of Mn 2 YAN (Y = Ru, Rh, and Pd) Heusler alloys are investigated. This study is carried out by employing a state-of-the-art first-principles computational approach called “full potential (FP) linearized (L) augmented plane wave plus local orbital (APW + lo)” as designed using density functional theory (DFT), and executed in WIEN2k computational code. The computed results for the lattice constants have been found to be in fairly good agreement with previously reported results in the literature. The results show that the Mn 2 RuSn, Mn 2 RhSn, and Mn 2 PdSn compounds are stable in the Hg 2 CuTi-type structure. Furthermore, under the pressure effect, the Mn 2 RuSn, Mn 2 RhSn, and Mn 2 PdSn compounds become half-metals at about 10 GPa, 10 GPa, and 20 GPa, respectively.