The electronic structure and half-metallic properties of zincblende TiBi (001) surfaces and TiBi(001)/InSb(001) interface

First principles calculations were performed using full potential linearized augmented plane wave (FPLAPW) method based on density functional theory (DFT) to study bulk TiBi in rock salt (RS), hexagonal NiAs, and zincblende (ZB) structures, free (001) surfaces of ZB TiBi, and interface of ZB TiBi with InSb(001). The nonmagnetic NiAs structure was ground state structure of bulk TiBi and nonmagnetic RS and ferromagnetic ZB structures were introduced as metastable structures. It was found that ZB TiBi is a half-metallic (HM) ferromagnet with a minority band gap of about 1.43 eV. The origin of half-metallicity was also discussed. The obtained phase diagram showed more stability of the Bi (001) terminated surface compared with the Ti (001) termination. The Ti (001) termination keeps HM property, while half-metallicity was destroyed at Bi (001) termination. The ZB TiBi/InSb (001) interface revealed HM property showing that InSb semiconductor is a suitable substrate for growing ZB TiBi in spintronics.