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 \(1 μ_B\) and \(0 μ_B\) per formula unit respectively, and it obeys the Slater–Pauling rule: \(μ_T = 18 - Z_T\) (\(μ_T\) is the total magnetic moment per unit cell and \(Z_T\) 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.