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

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 µ_B/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. - Highlights: • 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-t_2g electrons are responsible for ground state ferromagnetism