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

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 B\) and \ (0 B\) per formula unit respectively, and it obeys the Slater–Pauling rule: \ (T = 18 - ZT\) (\ (T\) 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.