Doping effect on electronic structures and band gap of inverse Heusler compound: Ti2CrSn

•Ti2CrSn compound is predicted to be a completely-compensated ferrimagnetic semiconductor.•There are different origins of the band gap in two spin directions for Ti2CrSn compound.•A real spin-gapless material is achieved by doping Si to replace Sn in Ti2CrSn compound.•Ti2CrSn1−xZx (Z=Sb, Bi) compounds are half-metallic materials.•Band gaps of Ti2CrSn1−xZx (Z=Sb, Bi) compounds are directly affected by s states of Z atom.

Ti2CrSn compound with CuHg2Ti-type structure is predicted to be a completely-compensated ferrimagnetic semiconductor. There are different origins of the band gap in two spin directions for this compound. For Ti2CrSn1−xZx (Z=Si or Ge) compounds, the band gap, which is in spin-up channels, continuously narrows down with the increasing content of Z element until x=0.5. Ti2CrSn0.5Si0.5 compound becomes a completely-compensated ferrimagnetic spin-gapless semiconductor. The band gap, which is in spin-up channels, is shifted below Fermi level when we substitute Bi or Sb for Sn and Ti2CrSn1−xZx (Z=Sb, Bi; 0