Faculty Publications

Title

Various challenges in realizing spin-gapless semiconductivity in Ti2CoSi

Document Type

Article

Journal/Book/Conference Title

Journal of Magnetism and Magnetic Materials

Volume

514

Abstract

Spin-gapless semiconductors are recently discovered class of materials that behave as an insulator for one spin channel and as a zero-gap semiconductor for the opposite spin. Here, we show from first-principle calculations that one such material Ti2CoSi predicted to exhibit spin-gapless semiconductivity has an energetically close non-spin-polarized phase. In particular, we show that the regular Heusler phase of this material is non-magnetic, while the inverted Heusler phase is nearly spin-gapless semiconducting, with a very small energy difference of ≈0.1 eV per 16-atom cell, in favor of the regular Heusler structure. Moreover, we also show that a 100% spin polarization in inverted Heusler phase is detrimentally affected by the emergence of surface states in thin-film geometry. These results need to be taken into account for realistic implementations of this and similar materials in nano-device applications, which rely on highly spin-polarized current in thin-film geometry.

Original Publication Date

11-15-2020

DOI of published version

10.1016/j.jmmm.2020.167188

Repository

UNI ScholarWorks, Rod Library, University of Northern Iowa

Language

en

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