• Journal of the Korean Magnetics Society
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• v.18 no.6
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• pp.201-205
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• 2008

In order to investigate the origin of the band gap in the half-metallic Heusler alloy, $Co_2MnSi$, through the electronic structure calculation, we have calculated the electronic structures for the compounds consisted of parts of Heusler structures, i.e. zinc-blende CoMn, half-Heusler CoMnSi, and artificial $Co_2Mn$, using the full-potential first-principles band calculation method. By investigating the band hybridization and energy gap for the calculated density of states for these compounds, we found that the the origin of the band gap is not consistent with the explanation discussed by Galanakis et al. We have also discussed the magnetism for these compounds by the calculated number of majority- and minority-spin electrons.

• Proceedings of the Korean Magnestics Society Conference
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• 1993.11a
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• pp.30-31
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• 1993

• Proceedings of the Korean Magnestics Society Conference
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• 2014.05a
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• pp.15-16
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• 2014

• Journal of the Korean Magnetics Society
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• v.23 no.6
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• pp.179-183
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• 2013

The half-metallicity and magnetism for compounds of the $N_{(2-0.5n)}O_{0.5}nKCa$ (n = 0~4), which was based on the $d^0$ Heusler half-metals of $N_2KCa$ and $O_2KCa$, were investigated by means of first-principles band calculation method. From the calculated total magnetic moments and the density of states, we found that these three compounds have the half-metallicity. The magnetic moments of the N and O atoms in these compounds were considerably increased compared to those of pure $N_2KCa$ and $O_2KCa$. The K atoms have a large negative magnetic moments. The relationship between the value of magnetic moments for each atom and density of states are discussed.

• Journal of the Korean Magnetics Society
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• v.26 no.6
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• pp.185-189
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• 2016

By employing photoemission spectroscopy (PES) and soft X-ray absorption spectroscopy (XAS), the electronic structure of the candidate half-metallic antiferromagnet of $Mn_3Ga$ Heusler compound has been investigated. We have studied two ball-milled $Mn_3Ga$ powder samples, one after annealing and the other without annealing, respectively. Based on the Mn 2p XAS study, we have found that Mn ions are nearly divalent in $Mn_3Ga$ and that the Mn ions having the locally octahedral symmetry and those having the locally tetrahedral symmetry are both present in $Mn_3Ga$. We have found relatively good agreement between the measured valence-band PES spectrum of $Mn_3Ga$ and the calculated density of states, which is in agreement with the half-metallic electronic structure of $Mn_3Ga$.

• Journal of the Korean Magnetics Society
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• v.25 no.2
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• pp.31-38
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• 2015

Recently, a first-principles study led to a prediction that quaternary Heusler compounds, CoFeCrZ (Z = Ga, Ge) are excellent half-metallic ferromagnets. In this study, we investigate the electronic and the magnetic properties at the (001) surfaces of CoFeCrGa and CoFeCrGe by means of the full-potential linearized augmented plane wave (FLAPW) method within generalized gradient approximation. We considered two types of surface termination: CoFe-terminated and CrZ-terminated surfaces, Z being either Ga or Ge. From the calculated total magnetic moments and the local density of states, we found that half-metallicity is not preserved for all the surfaces. But the calculated atomic density of states showed that CrGa-terminated surface of the CoFeCrGa is almost half-metallic. The magnetic moment of the Co, Fe, or Cr atoms at the surface or subsurface layers in each system had very different values.