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Volume 42 Issue 3
Mar.  2016
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Journal of Beijing University of Aeronautics and Astronautics  > 2016  >  42(3): 602-609.
LIN Daobin, SA Baisheng, ZHOU Jian, et al. First-principles investigation of Heusler alloys M2CoA(M=Mn,Ti;A=Al,Si)[J]. Journal of Beijing University of Aeronautics and Astronautics, 2016, 42(3): 602-609. doi: 10.13700/j.bh.1001-5965.2015.0201(in Chinese)
Citation: LIN Daobin, SA Baisheng, ZHOU Jian, et al. First-principles investigation of Heusler alloys M2CoA(M=Mn,Ti;A=Al,Si)[J]. Journal of Beijing University of Aeronautics and Astronautics, 2016, 42(3): 602-609. doi: 10.13700/j.bh.1001-5965.2015.0201(in Chinese)
shu

First-principles investigation of Heusler alloys M2CoA(M=Mn,Ti;A=Al,Si)

doi: 10.13700/j.bh.1001-5965.2015.0201
  • 1.

    College of Materials, Xiamen University, Xiamen 361005, China

  • 2. School of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China

  • 3. School of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China

Funds:  National Natural Science Foundation of China (51225205, 61274005);the Fundamental Research Funds for the Central Universities (YWF-14-RSC-100)
  • Received Date: 08 Apr 2015
  • Publish Date: 20 Mar 2016
    Abstract
  • The electronic structure and magnetic properties of the M2 CoA 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.

     

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