• Journal of the Korean Magnetics Society
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• v.26 no.2
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• pp.39-44
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• 2016

Determination of the structural, electronic, and magnetic properties of the magnetically doped bismuth-telluride alloys are drawing lots of interest in the fields of the thermoelectric application as well as the research on magnetic interaction and topological insulator. In this study, we performed the first-principles electronic structure calculations within the density functional theory for the Gd doped bismuth-tellurides in order to study its magnetic properties and magnetic phase stability. All-electron FLAPW (full-potential linearized augmented plane-wave) method is employed and the exchange correlation potentials of electrons are treated within the generalized gradient approximation. In order to describe the localized f-electrons of Gd properly, the Hubbard +U term and the spin-orbit coupling of the valence electrons are included in the second variational way. The results show that while the Gd bulk prefers a ferromagnetic phase, the total energy differences between the ferromagnetic and the antiferromagnetic phases of the Gd doped bismuth-telluride alloys are about ~1meV/Gd, indicating that the stable magnetic phase may be changed sensitively depending on the structural change such as defects or strains.

• Journal of the Korean Chemical Society
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• v.40 no.1
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• pp.65-71
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• 1996

The chemical behaviour of the Eu(Ⅲ) complexes with organic ligands(tris[3-(trifluoromethylhydroxymethylene-camphorato)]) and tris[3-heptafluoropropylhydroxymethylene-camphorato)] has been investigated by the UV/vis-spectrophotometric, magnetic, and electrochemcial methods. The two or three energy absorption bands are observed by the spectra of these complexes. The magnitude of crystal field splitting energy, the spin pair energy and strength were obtained from the spectra of the complexes. These complexes are found to be delocalization, low-spin state, and strong bonding strenth of electron configuration. The magnetic dipolemoment are found to be diamagnetic. The redox reaction processes of complexes were investigated by cyclic voltammetry in aprotic solvent. The redox reaction processes of complexes are turned out to be single or double reaction with respect to one electron diffusion current.

• Journal of the Korean Magnetics Society
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• v.25 no.6
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• pp.175-179
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• 2015

The half-metallicity and magnetism of the (001) surfaces of $(AlP)_1/(CrP)_1$ superlattice were investigated by means of FLAPW (Full-potential Liniarized Augmented Plane Wave) method. We considered four types of (001) surface termination, i.e., Al(S)-, Cr(S)-, P(S)Al(S-1)- and P(S)Cr(S-1)-term systems. We found that only Cr(S)-term system maintains the half-metallicity at the surface as only this system has the calculated magnetic moment of integer number of bohr magnetons. The magnetic moment of Cr(S) atom in the system was $3.02{\mu}_B$ which was increased from the bulk value by the effects of band narrowing and increased spin-splitting at the surface. The electronic density of states of the P(S) atom in the P(S)Al(S-1)-term showed very sharp surface states due to the broken $p_z$ bonds at the surface. We found there is still a strong p-d hybridization between the P(S) and Cr(S-1) layers in the P(S)Cr(S-1)-term which causes a considerable increase of magnetic moment of P(S) atom.

• Journal of the Korean Chemical Society
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• v.39 no.5
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• pp.356-363
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• 1995

The chemical behavior of the transition metal (Nb4+ and Mo4+) complexes with organoligand (dichloro-bis(η-cyclopentadienyl) has been investigated by the UV/vis-spectrophotometric, magnetic, and electrochemical method. The two or three energy absorption bands are observed by the spectra of these complexes. The magnitude of crystal field splitting energy, the spin pairing energy and bond strength was obtained from the spectra of the complexes. These are found to be delocalization, low-spin state, and strong bonding strength. The magnetic dipolemoment are found to be paramagnetic and diamagnetic complexes. The redox reaction processes of complexes were investigated by cyclic voltammetry in aprotic media. As a result the redox reaction proceses of Nb-C complex was couple-single reaction with diffusion and reaction current one electron process, and also Mo-C complex was couple-single reaction with reaction current of one electron process.

• Journal of the Korean Magnetics Society
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• v.17 no.5
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• pp.188-193
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• 2007

We simulated the magnetization reversal behavior of submicron-thickness magnetic films by applying pulses of sub-ns-long durations and amplitudes along the easy axis. The films were rectangular and elliptical $Ni_{80}Fe_{20}$, and their thickness was 2 nm and 4 nm. We observed different behaviors depending upon the shape and thickness of the films and found a normal non-switching in regions in which we expected complete switching after relaxation. In the elliptical film, the non-switching regions were found to be random and to be widely distributed throughout the switching map. The strong demagnetization field along the z-axis, the film thickness direction, is likely responsible for this abnormal behavior. In the rectangular film, the abnormal non-switching regions were less distributed than they were in the elliptical film due to edge domains resulting from the small $M_z$ or demagnetization field during the switching. Our simulation confirms that large demagnetization is detrimental to the ultra-fast magnetization reversal of magnetic ultra-thin films.

• Journal of the Korean Magnetics Society
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• v.26 no.4
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• pp.115-118
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• 2016

We investigated the magnetocrystalline anisotropy of pure ${\alpha}^{{\prime}{\prime}}-Fe_{16}N_2$ by using full-potential linearized augmented plane wave method (FLAPW). A very high magnetic moment was obtained for Fe (4d) site due to the lattice expansion in the z-direction, while the magnetic moment of Fe (4e) and (8h) site were suppressed due to hybridization with neighboring N atom. The calculated spin magnetic moments for different Fe sites (4d, 4e and 8h) were in good agreement with previously reported values. Due to the tetragonal distortion, we found a very large uniaxial anisotropy constant of $0.58MJ/m^3$. Besides, a high value of magnetization of 1.76MA/m was obtained. In additon, the estimated coercive field and maximum energy product of 6.51 kOe and 71.7 MGOe were obtained for pure ${\alpha}^{{\prime}{\prime}}-Fe_{16}N_2$. This may suggest that the ${\alpha}^{{\prime}{\prime}}-Fe_{16}N_2$ can be utilized for potential rare-earth free permanent magnet material.

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.846-853
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• 1995

In order to study electronic structures for locally disordered systems, we have developed a first-principle self-con-sistent-spin-polarized real space band method (TB-LMTO-R), which combines the tight-binding(TB) linear-muffin-tin orbital(LMTO) band rrethod and the recursion(R) rrethod. The TB-LMTO-R rrethod has been applied to fer-romagnetic bec Fe, hcp Co, and fcc Ni. With varying cluster sizes, recursion coefficients, and the order of the TB-Hamiltonian, we have calculated the local density of states(LDOS) and magnetic moments. It is found that the calculation with 5,000 atoms cluster, 40 continued fractions, and the second-order TB-Hamiltonian yields a conver¬gent result in agreement with those from the conventional LMTO. In this way, we have demonstrated a physical transparency of the TB-LMTO-R method as a real space description.

• Journal of the Korean Magnetics Society
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• v.18 no.4
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• pp.131-135
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• 2008

The electronic structures, magnetism, and half-metallicity of the full-Heusler $Co_2TiSn$(001) surfaces have been investigated by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. We have considered both of the Co atoms terminated(Co-term) and the TiSn atoms terminated(TiSn-term) surfaces. From the calculated density of states, we found that the half-metallicity was destroyed at the surface of the Co-term, while the half-metallicity was retained at the TiSn-term. For the surface of the Co-term, due to the reduced coordination number the occupied minority d-states were shifted to high energy regions and that cross the Fermi level, thus destroy the surface half-metallicity. On the other hand the surface states at the surface of the TiSn-term were located just below the Fermi level, which reduces the minority spin-gap with respect to that of the center layer. The calculated magnetic moment of the surface Co atom for the Co-term was increased by 10 % to 1.16 ${\mu}_B$ with respect to that of the inner-layers, while the magnetic moment of the subsurface Co atom in the TiSn-term has almost same value of the innerlayers(1.03 ${\mu}_B$).

• Journal of the Korean Magnetics Society
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• v.26 no.4
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• pp.124-128
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• 2016

We have investigated the electronic structures of intermetallic multilayer (ML) films of [$Co(2{\AA})/Pd(x{\AA})$] (x: the thickness of the Pd sublayer; x = $1{\AA}$, $3{\AA}$, $5{\AA}$, $7{\AA}$, $9{\AA}$) by employing soft X-ray absorption spectroscopy (XAS) and soft X-ray magnetic circular dichroism (XMCD). Both Co 2p XAS and XMCD spectra are found to be similar to one another, as well as to those of Co metal, providing evidence for the metallic bonding of Co ions in [Co/Pd] ML films. By analyzing the measured Co 2p XMCD spectra, we have determined the orbital magnetic moments and the spin magnetic moments of Co ions in [$Co(2{\AA})/Pd(x{\AA})$] ML films. Based on this analysis, we have found that the orbital magnetic moments are enhanced greatly when x increases from $1{\AA}$ to $3{\AA}$, and then do not change much for $x{\geq}3{\AA}$. This finding suggests that the interface spin-orbit coupling plays an important role in determining the perpendicular magnetic anisotropy in [Co/Pd] ML films.

• Investigative Magnetic Resonance Imaging
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• v.7 no.1
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• pp.39-46
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• 2003

Purpose : To develop a theoretical model for magnetic relaxation behavior of the superparamagnetic nano-particle agent, which demonstrates multi-functionality such as liver- and lymp node-specificity. Based on the developed model, the computer simulation was performed to clarify the relationship between relaxation time and the applied magnetic field strength. Materials and Methods : The ultrasmall superparamagnetic iron oxide (USPIO) was encapsulated with biocompatiable polymer, to develop a relaxation model based on outsphere mechanism, which was resulting from diffusion and/or electron spin fluctuation. In addition, Brillouin function was introduced to describe the full magnetization by considering the fact that the low-field approximation, which was adapted in paramagnetic case, is no longer valid. The developed model describes therefore the T1 and T2 relaxation behavior of superparamagnetic iron oxide both in low-field and in high-field. Based on our model, the computer simulation was performed to test the relaxation behavior of superparamagnetic contrast agent over various magnetic fields using MathCad (MathCad, U.S.A.), a symbolic computation software. Results : For T1 and T2 magnetic relaxation characteristics of ultrasmall superparamagnetic iron oxide, the theoretical model showed that at low field (<1.0 Mhz), $\tau_{S1}(\tau_{S2}$, in case of T2), which is a correlation time in spectral density function, plays a major role. This suggests that realignment of nano-magnetic particles is most important at low magnetic field. On the other hand, at high field, $\tau$, which is another correlation time in spectral density function, plays a major role. Since $\tau$ is closely related to particle size, this suggests that the difference in R1 and R2 over particle sizes, at high field, is resulting not from the realignment of particles but from the particle size itself. Within normal body temperature region, the temperature dependence of T1 and T2 relaxation time showed that there is no change in T1 and T2 relaxation times at high field. Especially, T1 showed less temperature dependence compared to T2. Conclusion : We developed a theoretical model of r magnetic relaxation behavior of ultrasmall superparamagnetic iron oxide (USPIO), which was reported to show clinical multi-functionality by utilizing physical properties of nano-magnetic particle. In addition, based on the developed model, the computer simulation was performed to investigate the relationship between relaxation time of USPIO and the applied magnetic field strength.