• 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.

• Journal of the Korean Physical Society
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• v.73 no.9
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• pp.1370-1376
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• 2018

The electronic structures, magnetic properties and half-metallicity in $Zr_2RuZ$ (Z = Ga, In, Tl, Ge, Sn, and Pb) alloys with $AlCu_2Mn-$ and $CuHg_2Ti$-type structures were investigated using first-principles density functional theory (DFT) calculations. The calculations showed that $Zr_2RuIn$, $Zr_2RuTl$, $Zr_2RuSn$, and $Zr_2RuPb$ compounds with $CuHg_2Ti$-type structures were half-metallic ferromagnets with half-metallic band gaps of 0.18, 0.24, 0.22, and 0.27 eV, respectively. The half-metallicity originated from d-d and covalent hybridizations between the transition metals Zr and Ru. The total magnetic moments of the $Zr_2RuZ$ (Z = In, Tl, Sn, and Pb) compounds with $CuHg_2Ti$-type structures were integer values of $1{\mu}B$ and $2{\mu}B$, which is in agreement with Slater-Pauling rule ($M_{tot}=Z_{tot}-18$). Among these compounds, $Zr_2RuIn$ and $Zr_2RuTl$ were half-metals over relatively wide regions of the lattice constants, indicating that these two new Heusler alloys are ideal candidates for use in spintronic devices.

• 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.

• 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

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.749-752
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• 1995

Electronic structures of the Heusler compounds, XMnSb (X=Ni, Pd, and Pt) are investigated systematically by using the linearized muffiu-tin orbital (LMTO) band method. LMTO band calculations yield that, by including the spinorbit interactions, the NiMnSb and PtMnSb are half-metallic, while PdMnSb is normal metallic at the experimental lattice constant. The effect of the spin-orbit interaction is substantial in PtMnSb, in contrast to NiMnSb and PdMnSb. The calculated X d and Mn 3d angular momentum projected local density of states's reveal that the hybridization between the Mn 3d X d states increases from X = Pt to Pd and Ni.

• Transactions on Electrical and Electronic Materials
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• v.16 no.6
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• pp.342-345
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• 2015

The n -type Hf_0.25Zr_0.25Ti_0.5NiSn_0.998Sb_0.002 Half-Heusler (HH) alloy composition was prepared by using the induction melting method in addition to the mechanical grinding, annealing, and spark plasma sintering processes. Analysis of X-ray diffraction (XRD) results indicated the formation of a pure phase HH structured compound. The electrical and thermal properties at temperatures ranging from room temperature to 718 K were investigated. The electrical conductivity increased with increasing temperatures and demonstrated nondegenerate semiconducting behavior, and a large reduction in the thermal conductivity to the value of 2.5 W/mK at room temperature was observed. With the power factor and thermal conductivity, the dimensionless figure of merit was increased with temperature and measured at 0.94 at 718 K for the compound synthesized by the induction melting process.

• Proceedings of the Korean Magnestics Society Conference
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• 2006.06a
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• pp.160-160
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• 2006

• 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.

• Journal of the Korean Magnetics Society
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• v.18 no.5
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• pp.163-167
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• 2008

The electronic structure and magnetism of superlattice systems consisted of Heusler compound $Co_2MnSi$ (CMS) and zinc-blende MnAs (MA) are investigated by means of the all-electron full potential linearized augmented plane wave method within the generalized gradient approximation. Four superlattice systems are considered, that is CMS(m)/MA(n), where m and n, being either 2 or 4, denote the number of alternatingly arrayed layers of the compounds in a superlattice along [001] direction. From the calculated total magnetic moments as well as the total density of states, it is found that neither of the four systems is half-metallic. It is also found that the Mn atoms are antiferromagnetically coupled in the systems of CMS2/MA2 and CMS2/MA4. The total and atom-resolved density of states of the four superlattices are compared with those of the bulk $Co_2MnSi$ and MnAs, and the influences of the change in the systems symmetry on the magnetism and half-metallicity are discussed.

• Journal of the Korean Ceramic Society
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• v.54 no.2
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• pp.75-85
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• 2017

Thermoelectric is a key technology for energy harvesting and solid-state cooling by direct thermal-to-electric energy conversion (or vice versa); however, the relatively low efficiency has limited thermoelectric systems to niche applications such as space power generation and small-scale or high-density cooling. To expand into larger scale power generation and cooling applications such as ATEG (automotive thermoelectric generators) and HVAC (heating, ventilation, and air conditioning), high-performance bulk thermoelectric materials and their low-cost processing are essential prerequisites. Recently, the performance of commercial thermoelectric materials including $Bi_2Te_3$-, PbTe-, skutterudite-, and half-Heusler-based compounds has been significantly improved through non-equilibrium processing technologies for defect engineering. This review summarizes material design approaches for the formation of multi-dimensional and multi-scale defect structures that can be used to manipulate both the electronic and thermal transport properties, and our recent progress in the synthesis of conventional thermoelectric materials with defect structures is described.