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

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 Ti(2)CrSn(1-x)Z(x) (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 Ti(2)CrSn(1-x)Z(x) (Z=Sb, Bi; 0 < x <= 1) compounds become half-metallic materials. The s states of Sb and Bi atoms have a direct influence on the half-metallic band gap in Ti(2)CrSn(1-x)Z(x) (Z=Sb, Bi; 0 < x <= 1) compounds. (C) 2014 Elsevier B.V. All rights reserved.