Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5457393 | Solid State Communications | 2016 | 40 Pages |
Abstract
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 1.43Â 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.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
N. Moosavi, F. Ahmadian, F. Baghoolizadeh,