• 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.

• Journal of the Korean Magnetics Society
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• v.10 no.3
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• pp.139-142
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• 2000

We present results based on FLAPW local spin density(LSD) calculations of double perovskite structure oxide L $a_2$MnFe $O_{6}$ . The total energy calculations with various spin structures show that this material has a stable ferromagnetic spin configuration. The ionic state of transition metals depend on the spin configuration $_Mn^{4+}$ and F $e^{2+}$ for ferromagnetic structure, M $n^{3+}$ and F $e^{3+}$ for ferrimagnetic structure). It is explained by super exchange interaction between transition metals. The calculated magnetic structure is well matched with recent experimental result.ult.t.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.180.2-180.2
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• 2014

Opening a bandgap by forming graphene nanoribbons (GNRs) and tailoring their properties via doping is a promising direction to achieve graphene-based advanced electronic devices. Applying a first-principles computational approach combining density functional theory (DFT) and DFT-based non-equilibrium Green's function (NEGF) calculation, we herein study the structural, electronic, and charge transport properties of boron-nitrogen binary edge doped GNRs and show that it can achieve novel doping effects that are absent for the single B or N doping. For the armchair GNRs, we find that the B-N edge co-doping almost perfectly recovers the conductance of pristine GNRs. For the zigzag GNRs, it is found to support spatially and energetically spin-polarized currents in the absence of magnetic electrodes or external gate fields: The spin-up (spin-down) currents along the B-N undoped edge and in the valence (conduction) band edge region. This may lead to a novel scheme of graphene band engineering and benefit the design of graphene-based spintronic devices.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.33 no.6
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• pp.460-464
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• 2020

This study reports the fabrication and application of semitransparent Cu nanoparticle layers. Spin coating and subsequent drying of a Cu colloid solution were performed to deposit Cu nanoparticle layers onto Si and glass substrates. As the spin speed of the spin coating increases, the density of the nanoparticles on the substrate decreases, and the agglomeration of nanoparticles is suppressed. This microstructural variation affects the optical properties of the nanoparticle layers. The transmittance and reflectance of the Cu nanoparticle layers increase with increasing spin speed, which results from the trade-off between the exposed substrate area and surface coverage of the Cu nanoparticles. Since the glass substrates coated with Cu nanoparticle layers are semitransparent and colored, it is anticipated that the application of a Cu nanoparticle-dielectric bilayer structure to transparent solar cells will improve the cell efficiency as well as aesthetic appearance.

• Bulletin of the Korean Chemical Society
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• v.15 no.7
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• pp.553-559
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• 1994

Dynamics of $CH_2CI$ group in ${\alpha},2,6$-trichlorotoluene dissolved in $CDCl_3$ was studied by observing various relaxation modes for $^{13}C$ under proton undecoupled condition. Partially relaxed $^{13}C$ spectra were obtained at $34^{\circ}C$ as a function of evolution time after applying various designed pulse sequences to this $AX_2$ spin system. It was found that nonlinear regression analysis of the relaxation data for these magnetization modes could provide the information about dipolar and spin-rotational auto-correlation and cross-correlation spectral densities for fluctuation of the $^{13}C-^1H$ internuclear vector in $CH_2Cl$ group. The results show that the effect of cross-correlation is comparable in magnitude to that of auto-correlation and the relaxation in this spin system is dominated by dipolar mechanism rather than spin-rotational one. From the resulting spectral density data we could calculate the bond angle ${\angle}HCH\;(105.1$^{\circ}$) and elements of the rotational diffusion tensor for $CH_2Cl$ group.

• The Bulletin of The Korean Astronomical Society
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• v.46 no.1
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• pp.28.3-29
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• 2021

Galaxies are not just randomly distributed in space; instead, a variety of galaxy alignments have been found over a wide range of scales. Such alignments are the outcome of the combined effect of interacting neighbors and the surrounding large-scale structure. Here, we focus on the spin-orbit alignment (SOA) of galaxy pairs, the dynamical coherence between the spin of a target galaxy and the orbital angular momentum of its neighbor. Based on a recent cosmological hydrodynamic simulation, the IllustrisTNG project, we identify paired galaxies with mass ratios from 1/10 to 10 at z = 0 and statistically analyze their spin-orbit angle distribution. We find a clear preference for prograde orientations (i.e., SOA), which is more prominent for closer pairs. The SOA is stronger for less massive targets in lower-density regions. The SOA witnessed at z = 0 has been developed progressively since z = 2. There is a clear positive correlation between the alignment strength and the interaction duration with its current neighbor. Our results suggest the scenario in which the SOA is developed mainly by interactions with a neighbor for an extended period of time, rather than by the primordial torque exerted by the large-scale structure.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.864-880
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• 2003

A unified picture for magnetism, superconductivity, quantum optics and other properties of molecule-based materials has been presented on the basis of effective model Hamiltonians, where necessary parameter values have been determined by the first principle calculations of cluster models and/or band models. These properties of the matetials are qualitatively discussed on the basis of the spin and pseudo-spin Hamiltonian models, where several quantum operators are expressed by spin variables under the two level approximation. As an example, ab initio broken-symmetry DFT calculations are performed for cyclic magnetic ring constructed of 34 hydrogen atoms in order to obtain effective exchange integrals in the spin Hamiltonian model. The natural orbital analysis of the DFT solution was performed to obtain symmetry-adapted molecular orbitals and their occupation numbers. Several chemical indices such as information entropy and unpaired electron density were calculated on the basis of the occupation numbers to elucidate the spin and pair correlations, and bonding characteristic (kinetic correlation) of this mesoscopic magnetic ring. Both classical and quantum effects for spin alignments and singlet spin-pair formations are discussed on the basis of the true spin Hamiltonian model in detail. Quantum effects are also discussed in the case of superconductivity, atom optics and quantum optics based on the pseudo spin Hamiltonian models. The coherent and squeezed states of spins, atoms and quantum field are discussed to obtain a unified picture for correlation, coherence and decoherence in future materials. Implications of theoretical results are examined in relation to recent experiments on molecule-based materials and molecular design of future molecular soft materials in the intersection area between molecular and biomolecular materials.

• Proceedings of the Korean Magnestics Society Conference
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• 2003.12a
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• pp.136-136
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• 2003

• 한국초전도학회:학술대회논문집
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• 2009.07a
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• pp.5-5
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• 2009

• Journal of Magnetics
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• v.2 no.4
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• pp.123-125
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• 1997

We have studied a series of I2-doped poly [2-buthoxy-5-methoxy-1, 4-phenylenevinylene] (PBMPV) conducting polymers by means of electron paramagnetic resonance (EPR) measurements. In this work, the EPR linewidth and spin density were obtained from the EPR intensity and studied as a function of the degree of doping.