First principles study of structural, electronic and magnetic properties of ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl

• First-principles investigate the electronic and magnetic properties of Zr(Fe,Ni)Ti(Al, Si, Ge).
• Zr(Fe,Ni)Ti(Al, Si, Ge) quaternary Heusler compounds are a half-metallic ferromagnetic.
• Exchange splitting of TMs-t2g electrons are responsible for ground state ferromagnetism.

The electronic and magnetic properties of the ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl quaternary Heusler compounds have been investigated using first-principles calculations. Our calculations predict that ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl are half-metallic ferromagnets (HMFs) with a magnetic moment of 1, 2, 2, 3 µB/fu and HM flip gaps of 0.56, 0.92, 0.86 and 0.65 eV, respectively. Our calculations show that these compounds are candidate materials for future spintronic applications.