• Journal of the Korean Magnetics Society
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• v.15 no.4
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• pp.217-220
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• 2005

The electronic structure and magnetism of Fe chain along the [110] direction on Ag(001) were investigated by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within generalized gradient approximation (GGA). The magnetic moment of Fe atom in Fe chain is calculated to be $3.02\;{\mu}_B$, which is slightly larger than that ($2.99\;{\mu}_B$) of the Fe[110] chain on Cu(001). The reduced coordination number for the Fe chain induced the Fe-d band narrowing and exchange-splitting enhancement, which are responsible for the large magnetic moment of the Fe chain. The calculated band width of the Fe-d band and the exchange-splitting are 1.7 eV and 3.2 eV, respectively.

• Journal of the Korean Magnetics Society
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• v.17 no.3
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• pp.109-113
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• 2007

We investigated the magnetic properties of VRu(001) surface by using the all electron full-potenial linearized augmented planewave (FLAPW) energy band method within the GGA. We consider two different configurations, V and Ru surface layers, respectively. The V atoms in surface layer was calculated to have large magnetic moment of $1.71_{{\mu}_B}$ while the Ru surface layer to have nearly nonmagnetic state. The calculated spin-polarized density of states. spin density contour, and charge density were discussed in relation to the magnetic properties of VRu(001) surface.

• Journal of the Korean Magnetics Society
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• v.15 no.1
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• pp.1-6
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• 2005

In this study we investigate the electronic structure and magnetism of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag ) deped ZnO($TM_{0.25}Zn_{0.75}O$), which are expected to have Curie temperature. Full-potential Linearized Augmented Plane Wave(FLAPW) metod is adopted with exchange-correlation potential expressed as general gradient approximation(GGA). The calculated magnetic moments of ($TM_{0.25}Zn_{0.75}O$) are 0.83, 3.03, 4.03, 3.48, 2.47, 1.56, 0.43, 0.75, 0.01 ${\mu}_B$ for TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag, respectively. The nearest neighbor O atom to the transition metal is calculated to have a significant magnetic moment of about 0.1${\mu}_B$, ?? 새 strong hybridization between O-p and TM-d bands. As the results, the systems may have larger magnetic moments in total, compared to the corresponding isolated atoms. The 3d TM doped systems exhibit the half-metallic character except Co, wheres the 4d TM doped systems behave like normal metals and low spin polarization at the Fermi levels.

• Journal of the Korean Magnetics Society
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• v.14 no.3
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• pp.94-98
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• 2004

The electronic structures and magnetism of MgCCo$_3$(001) surface terminated by the plane with the MgCo-Term (Mg, Co terminated) and the CCo-Term (C, Co terminated) were investigated using the all-electron full-potential linearized augmented Plane-wave method. For the MgCo-Term, the magnetic moment of Co atom of the surface is strongly enhanced to 1.00$\mu$$_{B}$, while the magnetic moment of Co atom of the subsurface is similar to that of the center layers. For the CCo-Term, the magnetic moments of Co atoms are enhanced to 0.75 and 0.80$\mu$$_{B}$ for the surface and subsurface layers, respectively. The magnetic moments of C and Mg atoms are coupled antiferromagnetically to that of the neighbour Co atoms. From the calculated density of states, we see that the enhancements of magnetic moments of Co atoms are closely related to localization of the Co-3d states.

• Journal of the Korean Chemical Society
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• v.24 no.3
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• pp.233-238
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• 1980

It was observed that the magnetic moment for iron in $[(DPGH)_2FeO_2Fe(DPGH)_2]$, the oxygenation product of a octahedral iron(Ⅱ) complex, $[Fe(DPGH)_2(NH_3_2]$, decreases with decreasing temperature from ${\mu}$ = 3.60 B.M (Bohr Magneton) per iron at $298^{\circ}$K down to ${\mu}$ = 1.65 B.M per iron at $4.2^{\circ}K$. This observation may be explained by a weak antiferromagnetic coupling between two iron(Ⅲ) atoms of intermediate spin state (S = 3/2) in the molecule with the coupling constant $J = -l cm^{-1}$.

• Journal of the Korean Magnetics Society
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• v.18 no.6
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• pp.211-216
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• 2008

The effects of Si impurity on electronic structures and magnetism of bcc Fe are investigated by using a first-principles method by considering spin-orbit coupling. In order to describe the Si impurity, a 27 atomic bcc Fe supercell has been considered. The Kohn-Sham equation was solved in terms of the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The effects of spin-orbit coupling were calculated self-consistently by considering spin-diagonal terms based on second variation method. For the ferromagnetic (FM) state without considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.143{\mu}B$, while the magnetic moments of Fe atoms were calculated to be $2.214{\mu}B$, $2.327{\mu}B$, and $2.354{\mu}B$ in away from the Si atom, respectively. However, the FM state with considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.144{\mu}B$, which is not affected significantly by SOC, but the spin magnetic moments of Fe atoms were calculated $2.189{\mu}B$, $2.310{\mu}B$, and $2.325{\mu}B$, respectively, which are much reduced value compared to those of the FM state without SOC. Comparing the total charge density and spin density, those features are thought to be originated by the screening distortions of the Fe $t_{2g}$ orbital, which can be obtained by considering SOC.

• Journal of the Korean Magnetics Society
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• v.17 no.4
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• pp.147-151
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• 2007

We have investigated the half-metallicity and magnetism for the Heusler ferromagnet $Co_2$ZrSi interfaced with semiconductor ZnTe along the (001) plane by using the full-potential linearized augmented plane wave (FLAPW) method. We considered low types of possible interfaces: ZrSi/Zn, ZrSi/Te, Co/Zn, and Co/Te, respectively. From the calculated density of states, it was found that the half-metallicity was lost at all the interfaces, however for the Co/Te system the value of minority spin density of states was close to zero at the Fermi level. These facts are due to the interface states, appeared in the minority spin gap in bulk $Co_2$ZrSi, caused by the changes of the coordination and symmetry and the hybridizations between the interface atoms. At the Co/Te interface, the magnetic moments of Co atoms are 0.68 and $0.78{\mu}_B$ for the "bridge" and "antibridge" sites, respectively, which are much reduced with respect to that ($1.15{\mu}_B$) of the bulk $Co_2$ZrSi. In the case of Co/Zn, Co atoms at the "bridge" and "antibridge" sites have magnetic moments of 1.16 and $0.93{\mu}_B$, respectively, which are almost same or slightly decreased compared to that of the bulk $Co_2$ZrSi. On the other hand, for the ZrSi/Zn and ZrSi/Te systems, the magnetic moments of Co atoms at the sub-interface layers are in the range of $1.13{\sim}1.30\;{\mu}_B$, which are almost same or slightly increased than that of the bulk $Co_2$ZrSi.

• Journal of the Korean Magnetics Society
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• v.15 no.6
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• pp.299-302
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• 2005

We investigated the structural md magnetic properties of Fe-Pt nanowires with linear and zigzag structures by using first-principle calculational methods. Structural degrees of freedom are optimized, the bond lengths and bond angles are determined, magnetic moments, spin density, and density of states are calculated. Results show that the zigzag structure is more stable than the linear one, and has a longer bond length and smaller magnetic moments for both Fe and Pt atoms.

• Journal of the Korean Magnetics Society
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• v.16 no.5
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• pp.229-233
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• 2006

We investigated the magnetic properties of Fe nanostripes by using the all electron full-potenial linearized augmented plane-wave (FLAPW) energy band method within the generalized gradient approximation (GGA). The magnetic moments of the Fe atoms in the edge Fe chains of the stripes composed of three, five, and seven chains have saturated values of 2.97 or 2.98 ${\mu}_B$, and the values of the center chains are 2.82 ${\mu}_B$ which is similar to that of 2D square lattice. The charge and spin density contour plots showed that the flat distribution in the edge region of the stripes, and it is due to the spilled out p-electrons from the atoms in the edge line. The calculated density of states for the edge atoms in the stripes with seven Fe chains showed that the narrowed width compared to that of center atoms due to the band narrowing effect at the edge.

• Journal of the Korean Magnetics Society
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• v.19 no.5
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• pp.171-175
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• 2009

The magnetism of the Fe monolayer on Ir(001) substrate [Fe/Ir(001)] was investigated by the first-principles energy band method. For comparison, the Fe and Ir ordered-alloyed monolayer on Ir(001) [Fe$_{0.5}$Ir$_{0.5}$/Ir(001)] was also considered. The calculated magnetic moments for Fe atoms in Fe/Ir(001) system and Fe$_{0.5}$Ir$_{0.5}$/Ir(001) system are 2.95 and 2.83 bohr magnetons, respectively. The detailed aspects of the magnetism and electronic structures for these systems are discussed with the calculated denisty of states and spin densities. The optimized atomic sites for the overlayer Fe and Ir atoms were determined by the total energy and atomic force calculations. The Fe atoms in Fe/Ir(001) move closer to the substrate Ir layer than the Fe atoms in Fe$_{0.5}$Ir$_{0.5}$/Ir(001) do to the Ir substrate.