Abstract
The Fe-based single atomic chains are designed in the semiconductive CoTiSb matrix by continuously substituting Fe for Ti, Ti–Sb or Co in [001] crystallographic direction. The electronic structures and magnetic properties of CoTiSb supercells with the Fe-based single atomic chains have been investigated using the first-principles calculations. We predict that the single atomic chains of Fe–Sb (achieved by substituting Fe for Ti) and Fe-vacancy (achieved by substituting Fe for Co) show a 100% spin polarization and form a very small single spin channel. The single atomic chains of Fe–Fe (achieved by substituting Fe for Ti and Sb) show a spin-gapless characteristic.
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