d^sup 0^-d half-Heusler alloys: A potential class of advanced spintronic materials

The possibility of ferromagnetic half-metallicity in lithium-based half-Heusler alloys, such as MnPLi, has been theoretically explored before [Damewood et al., Phys. Rev. B 91, 064409 (2015)], although at optimized lattice constants such lithiated manganese pnictides are predicted to be ordinary fer...

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Bibliographic Details
Published in:Journal of alloys and compounds 2019-01, Vol.772, p.132
Main Authors: Dehghan, A, Davatolhagh, S
Format: Article
Language:English
Subjects:
Alkali metal alloys
Alkaline earth metals
Alloy development
Alloys
Band structure
Dimensional stability
Fermions
Ferromagnetic materials
First principles
Graphene
Group 5A compounds
Heusler alloys
Lattice parameters
Lithium
Manganese
Metallicity
Organic chemistry
Phase transitions
Spintronics
Transition metals
Zincblende
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Summary:The possibility of ferromagnetic half-metallicity in lithium-based half-Heusler alloys, such as MnPLi, has been theoretically explored before [Damewood et al., Phys. Rev. B 91, 064409 (2015)], although at optimized lattice constants such lithiated manganese pnictides are predicted to be ordinary ferromagnets and therefore not suitable for spintronic applications. In the following, however, it is shown by first principles density functional calculations that half-Heusler alloys formed by 3d transition metals and d0 alkali or alkaline-earth metals, which are defined by the valence electronic configuration ns1,2, (n - 1) d0, can produce all kinds of half-metallic behavior at optimized lattice constants including the elusive Dirac half-metallicity that is theoretically predicted for the first time in a three-dimensional prototype MnPK. Together with the predicted magnetic and mechanical stability, this could pave the way for massless and dissipationless spintronics of the future. Among other technologically important features of the prototype Dirac half-metal MnPK, are the maximal moment d-shell ferromagnetism, high Fermi velocity of Dirac fermions that is comparable with that in graphene, and a wide half-metallic gap. Furthermore, by considering the prototype conventional half-metal VSbSr, the introduction of d0 metals is shown to substantially reduce the hull distance and produce true metastability in the otherwise instable chemical structure of zinc-blende transition metal pnictides–in this case zinc-blende VSb–without altering the ‘p-d exchange’ that is mainly responsible for their half-metallicity, thus bringing their realization and potential applications in spintronics a step closer to reality.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2018.09.052