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| VOLUME 122 (2025) | ISSUE 6 | PAGE 365 |
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Structural, electronic, magnetic, and elastic properties of quaternary ZrTM(TM = V, Cr, Mn)TiSi Heusler alloys: first-principles study
F. Besahraoui+, F. Dahmane*×
+Laboratory of Electronics, Computing and Applied Mathematics (LECAM), Faculty of Sciences and Technology, Tissemsilt University, 38000 Tissemsilt, Algeria *Laboratory of Modeling and Simulation of Magnetic Properties of Hetero-Structures (LPMH), Faculty of Sciences and Technology, Tissemsilt University, 38000 Tissemsilt, Algeria ×Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algérie
Abstract
First-principles calculations were used to explore the electronic,magnetic and elastic properties of ZrTM(TM = V, Cr, Mn)TiSi Heusler alloys. A detailed discussion is presented regarding the half-metallic and magnetic properties at their equilibrium lattice constants. The results showed that for all compounds ZrTM(TM = V, Cr, Mn)TiSi, the type Y1 is energetically more stable at the equilibrium volume. These compounds' band structures and density of states were examined, and the reason behind half-metallicity was explored. ZrVTiSi and ZrCrTiSi have a total magnetic moment of 1 μB and 0 μB per formula unit respectively, and it obeys the Slater-Pauling rule: μT=18-ZT (μT is the total magnetic moment per unit cell and ZT is the valence concentration). The computed elastic constants C11, C12, and C44 are all positive and follow the Born criteria, which confirmed that these Heusler compounds are mechanically stable. |