• Journal of Magnetics
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• v.16 no.1
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• pp.1-5
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• 2011

The magnetism and electronic structure of bcc $Al_1Fe_{26}$ was investigated by means of first-principles calculations with and without spin-orbit coupling (SOC). From the calculated total energy, the SOC corrected system is shown to be approximately 5 meV per atom lower than the SOC uncorrected system. The induced spin magnetic moment at the Al site was -0.125 ${\mu}_B$ without SOC and -0.124 ${\mu}_B$ with SOC. The orbital magnetic moments were calculated to be 0.002 ${\mu}_B$ in [$\overline{1}$00] direction for Al. The electronic structures showed the nearest neighbor antiferromagnetic interaction between Fe and Al to be essential for determining the magnetism of the $Al_1Fe_{26}$ system.

• Journal of Magnetics
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• v.12 no.3
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• pp.93-96
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• 2007

We investigated the electronic structure and magnetic properties of zinc-blende CrP/SrBi interface by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. It is found that the half-metallicity is destroyed when the two half-metals are in contact. Magnetic moments of the atoms forming the supercell differ considerably from the respective values obtained for the bulk structures of the two materials. Cr atoms being and not being in contact with Bi atoms have magnetic moment 3.43 and $2.69{\mu}_B$, respectively. Bi atoms lose their majority electrons which results in their negative polarization. Alkaline Sr atoms are very weakly negatively polarized. The spin distribution within the supercell is such that well separated regions of positive and negative polarization are seen, especially around the layer of P atoms being in contact with the layer of Sr atoms.

• Proceedings of the Korean Magnestics Society Conference
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• 2004.12a
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• pp.65-66
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• 2004

• Proceedings of the Korean Magnestics Society Conference
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• 2000.05a
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• pp.22-23
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• 2000

• Proceedings of the Korean Magnestics Society Conference
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• 2002.04a
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• pp.84-85
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• 2002

• Proceedings of the Korean Magnestics Society Conference
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• 1998.10a
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• pp.98-99
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• 1998

• Journal of Magnetics
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• v.10 no.1
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• pp.1-4
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• 2005

We investigated the electronic structures and the magnetic properties of Ti-based intermetallic system of CoTi/FeTi/CoTi(110) surface and interface by using the all-electron full potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The calculated magnetic moments of interface Co and Fe atoms are 0.65 and 0.15 μ/sub B/, respectively. Surface and interface magnetism of CoTi/FeTi/CoTi(110) are discussed using the calculated density of states (DOS) and the spin densities.

• Journal of the Korean Magnetics Society
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• v.16 no.2
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• pp.111-114
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• 2006

We investigated the magnetism and electronic structures for the layered structures consisting of (110) layers of zinc-blende CrAs and MnAs. We calculated the electronic structures for $(CrAs)_3(MnAs)_3(110)$ superlattice consisted of alternating three layers of CrAs(110) and MnAs(110) by the full-potential linearized augmented plane wave (FLAPW) method. The calculated magnetic moment of Cr in interface layer ($3.07\;\mu_B$) was slightly larger than that of Cr atom in center layer ($3.06\;\mu_B$), while that of interface Mn atom ($3.74\;\mu_B$) was slightly smaller than the value of Mn atom in center layer ($3.76\;\mu_B$). The electronic structure and half-metallicity in this superlattice were discussed using the calculated density of states.

• Journal of Magnetics
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• v.12 no.2
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• pp.68-71
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• 2007

Even a pure bulk Fe has a complicated magnetic phase and its magnetism is still needed to be clarified. In this study we investigated the magnetism of bcc and fcc bulk Fe with total energy calculations as functions of atomic volume. The full-potential linearized augmented plane wave method was adopted within a generalized gradient approximation. The ground state of bulk Fe is confirmed to be of ferromagnetic (FM) bcc. For fcc structured Fe an antiferromagnetic (AFM) state is more stable compared to FM states which exist as low spin and high spin states. The stable AFM states were found to accompany a tetragonal distortion, while the FM states remained in a cubic symmetry. At an expanded lattice constant a high spin FM state was calculated to be able to be stabilized with significant enhanced magnetic moment compared to the value of the ground state, bcc FM.

• Proceedings of the Korean Magnestics Society Conference
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• 2012.11a
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• pp.130-131
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• 2012

In this study, the thermodynamic and magnetic properties of alloying element substituted B2 FeAl systems have been investigated using the all-electron FLAPW method based on the GGA. It was shown that the important changes take place in the structural properties as well as in the magnetism when alloying element is substituted by Fe or Al site in B2 FeAl. Detailed discussion on the thermodynamic and magnetic properties and electronic structure of these intermetallic compounds will be given.