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The electronic structure and magnetic properties of the M2CoA type Heusler alloys Mn2CoAl, Mn2CoSi, Ti2CoAl and Ti2CoSi were systematically investigated using first-principles calculations based on the density functional theory. The results show that Mn2CoAl is a ferrimagnetic spin gapless semiconductor; Mn2CoSi and Ti2CoAl are ferrimagnetic spin half-metals, while Ti2CoSi is a ferromagnetic spin half-metal. The total spin magnetic moments of the M2CoA type Heusler alloys are integers, obeying the Slater-Pauling rule. By analyzing the band structures and electronic density of states, the origin of spin gapless semiconductor as well as half-metal were revealed. The calculation results of phonon dispersion curves and elastic constants show that all the M2CoA type Heusler alloys are stable in the lattice dynamics and mechanics. © 2016, Beijing University of Aeronautics and Astronautics (BUAA). All right reserved.
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Journal of Beijing University of Aeronautics and Astronautics
ISSN： 1001-5965
Year： 2016
Issue： 3
Volume： 42
Page： 602-609
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WoS CC Cited Count： 0
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ESI Highly Cited Papers on the List： 0 Unfold All
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30 Days PV： 3
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