• Journal of the Korean Magnetics Society
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• v.3 no.2
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• pp.94-100
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• 1993

Electronic and magnetic properties of the novel rare-earth permanent magnet, $Sm_{2}Fe_{17}N_{3}$, are investigated by performing self-consistent local density functional electronic structure calculations. Employing the LMTO(Linearized Muffin-Tin Orbital) band method, we have obtained the electronic band structures for both paramag-netic and ferromagnetic phases of $Sm_{2}Fe_{17}N_{3}$. Based on the energy band structures, we have studied bonding ef-fects among Sm, Fe, and N atom as well as electronic and magnetic structures. It is found that the N atom sub-stantially reduces the magnetic moment of neighboring Fe atoms through the hybridization interaction and also plays a role in stabilizing the structure. the average magnetic moment of Fe atoms in the ferromagnetic phase of $Sm_{2}Fe_{17}N_{3}$ is estimated to be $2.33{\mu}_B$, which is ~8% larger than the magnetic moment of $Sm_{2}Fe_{17}$, $2.16{\mu}_B$. The Fe I (c) atom, which is located farthest from the N atom and surrounded by 12 Fe nearest neighbors, has the largest magnetic moment ($2.65{\mu}_B$), while the Fe III (f), whose hybridization interaction with N atom is very strong, has the smallest magnetic moment($1.96{\mu}_B$).

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.392-399
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• 2011

Two conformations of benzoic acid derivatives ($NH_2$, OH, H, F, Cl, CN, NO, $NO_2$) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O-H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.85.2-85.2
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• 2016

With the advent of ultra-short high-intense XFEL (X-ray Free Electron Laser), time-resolved dynamics has become of great importance in exploring femtosecond real-world phenomena of nanoscience and biology. These include studying the response of materials to femtosecond laser excitation and investigating the interaction of XFEL itself with condensed matter. A variety of dynamic phenomena have been investigated such as radiation damage, ultrafast melting process, non-equilibrium phase transitions caused by orbital-lattice-spin couplings. As far as bulk materials are concerned, the sample size has no effect on the following dynamic process. As a result, imaging information is not required by and large. If the sample size is of tens of nanometers, however, sample starts to experience quantum confinement effect which, in turn, affects the following dynamic process. Therefore, to understand the fundamental dynamic phenomena in nano-science, time-resolved imaging information is essential. In this talk, we will briefly introduce scientific highlights achieved in XFEL-based dynamics. In case of bio-imaging, recent scientific topics will be mentioned as well. Finally, we will aim to present feasible topics in ultrafast time-resolved imaging and to discuss the future plan of CXI beamline at PAL-XFEL.

• International Journal of Aeronautical and Space Sciences
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• v.13 no.4
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• pp.484-490
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• 2012

This paper is devoted to investigate the feasibility of using a medium power ground-based laser to produce a torque on LEO satellites of various shapes. The laser intensity delivered to a satellite is calculated using a simple model of laser propagation in which a standard atmospheric condition and linear atmospheric interaction mechanism is assumed. The laser force is formulated using a geocentric equatorial system in which the Earth is an oblate spheroid. The torque is formulated for a cylindrical satellite, spherical satellites and for satellites of complex shape. The torque algorithm is implemented for some sun synchronous low Earth orbit cubesats. Based on satellites perigee height, the results demonstrate that laser torque affecting on a cubesat has a maximum value in the order of $10^{-9}$ which is comparable with that of solar radiation. However, it has a minimum value in the order of $10^{-10}$ which is comparable with that of gravity gradient. Moreover, the results clarify the dependency of the laser torque on the orbital eccentricity. As the orbit becomes more circular it will experience less torque. So, we can conclude that the ground based laser torque has a significant contribution on the low Earth orbit cubesats. It can be adjusted to obtain the required control torque and it can be used as an active attitude control system for cubesats.

• Proceedings of the Materials Research Society of Korea Conference
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• 2003.11a
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• pp.216-216
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• 2003

The layered nickel oxides (LiNiO$_2$) have been studied for possible use as cathode materials i3l 4V lithium batteries. Although LiCoO$_2$ has been known as the best candidate material for Li-ion batteries, which produces the best performance LiNiO$_2$ is generally accepted as an attractive cathode material, because of its various advantages such as lower cost higher discharge capacity and better reversibility. In this investigation, we calculated the electric state of LiNiO$_2$ using DV-X$\alpha$ molecular orbital method in order to obtain the information of chemical bonding among the Li, Ni and O. In LiNiO$_2$, alternate layers of Li and Ni occupy the octahedral sites of a cubic close packing of oxide ions, making up a rhombohedral structure with an R-3m space group, Li in 3a, Ni in 3b, and O in 6c sites. On the basis of this, we made the cluster model and studied ionization of each atoms and interaction between atoms according to Mullilcen population analysis.

• Carbon letters
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• v.28
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• pp.55-59
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• 2018

Transition-metal-embedded carbon nanotubes (CNTs) have been accepted as a novel type of sensing material due to the combined advantage of the transition metal, which possesses good catalytic behavior for gas interaction, and CNTs, with large effective surface areas that present good adsorption ability towards gas molecules. In this work, we simulate the adsorption of $O_2$ and $O_3$ onto Rh-doped CNT in an effort to understand the adsorbing behavior of such a surface. Results indicate that the proposed material presents good adsorbing ability and capacities for these two gases, especially $O_3$ molecules, as a result of the relatively large conductivity changes. The frontier molecular orbital theory reveals that the conductivity of Rh-CNT would undergo a decrease after the adsorption of two such oxidizing gases due to the lower electron activity and density of this media. Our calculations are meaningful as they can supply experimentalists with potential sensing material prospects with which to exploit chemical sensors.

• Journal of The Korean Astronomical Society
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• v.44 no.3
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• pp.89-96
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• 2011

We present results of two-color VR photometry of the intermediate polar RXS J1803. The data were aquired using the Korean 1-m telescope located at Mt. Lemmon, USA. Different "high" and "low" luminosity states, similar to other intermediate polars, were discovered. No statistically significant variability of the color index with varying luminosity was detected. The orbital variability was found to be not statistically significant. Spin maxima timings were determined, as well as the photometric ephemeris for the time interval of our observations. The spin period variations, caused by interaction of the accretion structure with the rotating magnetic white dwarf, were also detected. These variations are of complicated character, and their study requires further observations. We determine the color transformation coefficients for our photometric systems, and improve on the secondary photometric standards.

• Proceedings of the Korean Magnestics Society Conference
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• 2003.06a
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• pp.150-151
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• 2003

In the past years, a giant magnetoresistance (GMR) effect found in perovskite-like structured materials has attracted considerable attention among scientists and manufacturers, since, a practical point of view, the capacity of producing magnetic and sensing sensors. In a stream of this interest, further efforts to understand the underlying mechanism that leads to the GMR effect relative to the correlation between transport and magnetic properties, have been extensively devoted. In these cases, spin-glass-like behaviors are ascribed to the frustration of random competing exchange interactions, namely the ferromagnetic double-exchange interaction between Co$\^$3+/ (or Mn$\^$3+/) and Co$\^$4+/(or Mn$\^$4+/) and the antiferromagnetic one like spins. Noticeably, the distinction of spin-glass region from cluster-glass one, involved in the remarkable changes in transport and magnetic properties at a critical value of doping concentration, was observed. Magnetic anomalies in zero-field-cooled (ZFC) magnetization as well as ac magnetic susceptibility below Curie temperature T$\sub$c/ and the charge/orbital fluctuation were also realized. In this work, we present a study of magnetic properties of a deficient manganese perovskites system of La$\sub$0.6/Sr$\sub$x/MnTi$\sub$y/O$_3$, and particularly provide its new magnetic phase diagram.

• Journal of Magnetics
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• v.20 no.4
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• pp.331-335
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• 2015

The ferromagnetic and electronic structure for the $Al_xGa_{1-x}P$ and Mn-doped $AlGaP_2$ was studied by using the self-consistent full-potential linear muffin-tin orbital method. The lattice parameters of un-doped $Al_xGa_{1-x}P$ (x = 0.25, 0.5, and 0.75) were optimized. The band-structure and the density of states of Mn-doped $AlGaP_2$ with or without the vacancy were investigated in detail. The P-3p states at the Fermi level dominate rather than the other states. Thus a strong interaction between the Mn-3d and P-3p states is formed. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the (Mn-3d)-(P-3p)-(Mn-3d) hybridization, which is attributed by the partially filled P-3p bands. The holes are mediated with keeping their 3d-characters, therefore the ferromagnetic state is stabilized by this double-exchange mechanism.

• The Bulletin of The Korean Astronomical Society
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• v.36 no.2
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• pp.145.1-145.1
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• 2011

We present results of two-color VR photometry of the intermediate polar RXS J1803. The data were aquired using the Korean 1-m telescope located at Mt. Lemmon, USA. Different "high" and "low" luminosity states, similar to other intermediate polars, were discovered. No statistically significant variability of the color index with varying luminosity was detected. The orbital variability was found to be not statistically significant. Spin maxima timings were determined, as well as the photometric ephemeris for the time interval of our observations. The spin period variations, caused by interaction of the accretion structure with the rotating magnetic white dwarf, were also detected. These variations are of complicated character, and their study requires further observations. We determine the color transformation coefficients for our photometric systems, and improve on the secondary photometric standards.