Structural, electronic, magnetic, and elastic properties of quaternary ZrTM(TM = V, Cr, Mn)TiSi Heusler alloys: first-principles study

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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 \(1 \mu_B\) and \(0 \mu_B\) per formula unit respectively, and it obeys the Slater–Pauling rule: \(\mu_T = 18 - Z_T\) (\(\mu_T\) is the total magnetic moment per unit cell and \(Z_T\) is the valence concentration). The computed elastic constants \(C_{11}\), \(C_{12}\), and \(C_{44}\) are all positive and follow the Born criteria, which confirmed that these Heusler compounds are mechanically stable.

About the authors

F. Besahraoui

Laboratory of Electronics, Computing and Applied Mathematics (LECAM), Faculty of Sciences and Technology, Tissemsilt University

Email: email@example.com
Tissemsilt, Algeria

F. Dahmane

Laboratory of Modeling and Simulation of Magnetic Properties of Hetero-Structures (LPMH), Faculty of Sciences and Technology, Tissemsilt University; Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Département de Technologie, Universite de Mascara

Email: fethallah05@gmail.com
Tissemsilt, Algeria; Mascara, Algeria

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