• Journal of the Korean Chemical Society
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• v.24 no.2
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• pp.91-100
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• 1980

A formula for calculation of the magnetic moments for octahedral $[Ti(III)A_3B_3]$ type complexes with axial symmetry has been developed and the magnetic moments for these complexes are calculated, using the experimental values of the distortion parameters$({\delta})$, spin-orbit coupling constants and orbital reduction factors. The calculated magnetic moments for axially distorted octahedral $[Ti(III)A_3B_3]$ type complexes are in resonable agreement with the experimental valuest It is found that the calculated magnetic moments decrease as the extent of axial distortion increases and the orbital reduction factor decreases. A calculation method of the magnetic moments for octahedral $[Ti(III)A_3B_3]$ type complexes which are in a ligand field of lower than axial symmetry has also been developed and the structure of distorted octahedral $[Ti(III)A_3B_3]$ type complexes are discussed on the basis of the of the calculated magnetic moments.

• Journal of the Korean Magnetics Society
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• v.1 no.2
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• pp.9-14
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• 1991

In order to investigate electronic and magnetic properties of $Fe_{16}N_{2}$ ferromagnet, we have performed electronic structure calculations employing the self-consistent local density functional LMTO(linearized muffin tin orbital) band method. We have obtained the ground state parameters, such as band structures, density of states, Stoner parameters, and magnetic moments. Based on these results, we have investigated microscopically the magnetic structure and the enhancement of Fe magnetic moments in this compound. Magnetic moments of 3 types of Fe(Fe I, Fe II and Fe III) in $Fe_{16}N_{2}$ are 2.13, 2.50, and $2.85\;{\mu}_{B}$, respectively. Large enhancement of Fe magnetic moment is observed in Fe II and Fe III, which are located rather far from N. This implies that local environment is very important in determining the Fe magnetic moments in this compound. Our value of average magnetic moment per Fe atom. $2.50\;{\mu}_{B}$, is a bit smaller than the reported estimate, $-3.0\;{\mu}_{B}$, from the experiment.

• Bulletin of the Korean Chemical Society
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• v.3 no.3
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• pp.104-109
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• 1982

A method to calculate the magnetic moments for $d^1$ and $d^2$ complexes in a strong crystal field of trigonal symmetry has been developed in this work choosing the trigonal axis (Ⅲ) as the quantization axis. The calculated magnetic moments using this method for $d^1$ and $d^2$ complexes in a strong trigonal ligand field fall in the range of the experimental values. The dipolar shifts for $d^1$ and $d^2$ complexes in a strong trigonal ligand field are also calculated using the calculated magnetic susceptibility components. The calculated values of the dipolar shifts also fall in the reasonable range.

• Journal of the Korean Chemical Society
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• v.24 no.4
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• pp.269-279
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• 1980

A method for calulation of the magnetic moments for both octahedral and distorted octahedral $[V(III)A_3B_3]$ type complexes, all with $t^2_2$ configuration, has been developed [A and B = O, Cl, N, F or Br]. The calculated magnetic moments by this method are in reasonable agreements with the experimental values. The calculated magnetic moments for distorted octahedral $[V(III)A_3B_3]$/TEX> type complexes decrease as the extent of tetragonal distortion increases.The effects of k (orbital reduction faction factor), $\xi'$/TEX> and temperature on the magnetic moments are also investigated.A new method for calculation of the contribution of $^3T_1$ molecular orbitals to the dipole moment and polarizability has also developed. The calculated contribution of $^3T_1$ molecular orbitals falls in the reasonable range of values.

• 한국전산유체공학회:학술대회논문집
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• 2009.11a
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• pp.88-92
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• 2009

When exposed to uniform magnetic fields externally applied, paramagnetic particles acquire dipole moments and the induced moments interacting with each other lead to the formation of chainlike structures or clusters of particles aligned with the field direction. A direct simulation method, based on the Maxwell stress tensor and a fictitious domain method, is applied to solve flows with magnetic chains in simple shear flow. We assumed that the particles constituting the chains are paramagnetic, and inertia of both flow and magnetic particles is negligible. The numerical scheme enables us to take into account both hydrodynamic and magnetic interactions between particles in a fully coupled manner, enabling us to numerically visualize breakup and reformation of the chains by the combined effect of the external field and the shear flow. Simple shear flow with suspended magnetic chains is solved in a periodic domain for a given magnetic field. Dynamics of interacting magnetic chains is found to be significantly affected by a dimensionless parameter called the Mason number, the ratio of the viscous force to the magnetic force in the shear flow. The effect of particle area fraction on the chain dynamics is investigated as well.

• Nuclear Engineering and Technology
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• v.51 no.5
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• pp.1373-1380
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• 2019

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interest owing to their peculiar physical and chemical properties, such as high density, high melting point, good thermal conductivity. This paper reports first-principles simulation results on the structural, electronic and magnetic properties of cubic thorium carbonitrides $ThC_xN_{(1-x)}$ (X = 0.03125, 0.0625, 0.09375, 0.125, 0.15625) employing formalism of density-functional-theory. For the simulation of physical properties, we incorporated full-potential linearized augmented plane-wave (FPLAPW) method while the exchange-correlation potential terms in Kohn-Sham Equation (KSE) are treated within Generalized-Gradient-Approximation (GGA) in conjunction with Perdew-Bruke-Ernzerhof (PBE) correction. The structural parameters were calculated by fitting total energy into the Murnaghan's equation of state. The lattice constants, bulk moduli, total energy, electronic band structure and spin magnetic moments of the compounds show dependence on the C/N concentration ratio. The electronic and magnetic properties have revealed non-magnetic but metallic character of the compounds. The main contribution to density of states at the Fermi level stems from the comparable spectral intensity of Th (6d+5f) and (C+N) 2p states. In comparison with spin magnetic moments of ThSb and ThBi calculated earlier with LDA+U approach, we observed an enhancement in the spin magnetic moments after carbon-doping into ThN monopnictide.

• Journal of Magnetics
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• v.16 no.3
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• pp.201-205
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• 2011

We performed total energy and electronic structure calculations for the basic ground state properties of Fe using the conventional generalized gradient approximation (GGA) and screened hybrid functionals as the form of the exchange-correlation functional. To that end, we calculated structural (equilibrium lattice constants, bulk moduli, and cohesive energies) and electronic (magnetic moments and densities of states) properties. Both functional calculations gave the correct ground state, the ferromagnetic bcc phase, in which the structural parameters agreed well with experimental results. However, the description of the cohesive energies and magnetic moments at the ground state exhibited different behavior from each other: the unusually small cohesive energy and large magnetic moment were observed in the screened hybrid functional calculations compared to the GGA calculations. The reason for the difference was examined by analyzing the calculated electronic structures.

• Corrosion Science and Technology
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• v.3 no.5
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• pp.222-225
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• 2004

A portable RF HTS SQUID-based susceptometer was applied to the measurement of fatigue behavior for type 316L(N) stainless steel containing 0.04% to 0.15% nitrogen content. Strain-controlled low cycle fatigue (LCF) tests were conducted at RT and $600^{\circ}C$ in air an atmosphere, and the magnetic moments were measured after the fatigue test using HTS SQUID. The magnetic moment of an as-received sample is higher than that of a fatigued sample in all the temperature ranges irrespective of the nitrogen content. The fatigue life decreased with an increasing test temperature up to $500^{\circ}C$, but increased at $600^{\circ}C$. The change of the magnetic moments by LCF test is attributed to the stress induced micro defects.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.127.1-127.1
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• 2013

Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of ${\sim}1{\mu}_B$, but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.

• 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.