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Chemical Substitution Induced Half-Metallicity in CrMnSb

Presentation Type

Oral Presentation

Abstract

We report results of a computational work on the half-Heusler compound CrMnSb(1-x)Px. We show that the parent compound CrMnSb is nearly half-metallic, with the onset of the band gap a few meV above the Fermi energy. Moreover, although it undergoes a half-metallic transition under a uniform compression of ~1.5%, such transition is absent under epitaxial strain. The half-metallic transition could be induced by a chemical substitution of Sb with P, which results in a volume reduction of the unit cell. In particular, 50% substitution of Sb with P leads to a robust half-metallicity, with 100% spin polarization being retained at a large range of epitaxial strain. Thus, our results indicate that CrMnSb0.5P0.5 could be grown on different types of substrates, e.g. GaAs, without its electronic properties being detrimentally affected by biaxial strain. In addition, CrMnSb0.5P0.5 exhibits a fully compensated ferrimagnetic alignment, which could be potentially useful in applications where stray magnetic fields are undesirable.

Start Date

13-4-2021 12:00 PM

End Date

13-4-2021 1:00 PM

Faculty Advisor

Pavel Lukashev

Department

Department of Physics

Student Type

Undergraduate Student

Comments

This entry was part of the following session of the event:

  • Session title: Chemistry & Peer Support; Tuesday, April 13, 2021; 12:00 to 1:00 p.m.; Moderator: Marybeth Stalp.

Electronic copy is not available through UNI ScholarWorks.

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Apr 13th, 12:00 PM Apr 13th, 1:00 PM

Chemical Substitution Induced Half-Metallicity in CrMnSb

We report results of a computational work on the half-Heusler compound CrMnSb(1-x)Px. We show that the parent compound CrMnSb is nearly half-metallic, with the onset of the band gap a few meV above the Fermi energy. Moreover, although it undergoes a half-metallic transition under a uniform compression of ~1.5%, such transition is absent under epitaxial strain. The half-metallic transition could be induced by a chemical substitution of Sb with P, which results in a volume reduction of the unit cell. In particular, 50% substitution of Sb with P leads to a robust half-metallicity, with 100% spin polarization being retained at a large range of epitaxial strain. Thus, our results indicate that CrMnSb0.5P0.5 could be grown on different types of substrates, e.g. GaAs, without its electronic properties being detrimentally affected by biaxial strain. In addition, CrMnSb0.5P0.5 exhibits a fully compensated ferrimagnetic alignment, which could be potentially useful in applications where stray magnetic fields are undesirable.