• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.430-433
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• 2014

Perovskite 구조를 가진 코발트 산화물 $SrCoO_3$와 Brownmillerite 구조인 $SrCoO_{2.5}$의 electronic structure를 제1원리 계산을 통해 분석하였다. 이들의 magnetic structure를 계산하여 실험을 통해 알려진 값과 비교하였고, 각 구조에서 코발트 이온이 갖는 spin state를 확인할 수 있었다. 코발트 이온은 $SrCoO_3$에서 intermediate spin state(IS)를, $SrCoO_{2.5}$에서는 high spin state(HS)를 갖는데 이것이 lattice constant의 차이에 의한 것인지, 아니라면 차이의 원인은 무엇인지 density of state를 분석함으로써 알아보았다.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.11a
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• pp.148-151
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• 2003

The spin density of ${\beta}-MnO_2$ structure was theoretically investigated by $DV-X_{\alpha}$ (the discrete variation $X{\alpha}$) method, which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The used cluster model was $[Mn_{14}O_{56}]^{-52}$. The ${\beta}-MnO_2$ is a paramagnetic oxide semiconductor material having the energy band gap of 0.18 eV and an 3 loan-pair electrons in the 3d orbital of an cation. This material exhibits spin-only magnetism and has the magnetic ordering temperature of 94 K. Below this temperature its magnetism appears as antiferromagnetism. The calculations of electronic state showed that if the initial spin condition of input parameters changed, the magnetic state changed from paramagnetic to antiferromagnetic. When d orbital of all Mn atoms in cluster had same initial spin state as only up spin, paramagnetic spin density distribution appeared by the calculation. On the other way, d orbital had alternately changed spin state along special direction the resulted spin distribution showed antiferromagnetism.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.37-52
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• 2013

무어의 법칙에 따르면, 반도체의 집적도 2년마다 2배씩 증가한다고 한다. 무어의 법칙은 지금까지는 집적회로 기술의 발전을 잘 예측했다. 하지만 트랜지스터의 사이즈를 줄일수록 누수전류와 회로의 저항을 조절하기 어렵기 때문에 트랜지스터의 소형화에는 한계가 있다. 우리는 곧 무어의 법칙의 한계를 맞이할 것이다. 그래서 트랜지스터를 더욱 소형화시키기 위해서는 bottom-up analysis가 필요한 시점이다. Top-down analysis가 초기의 커다란 트랜지스터에서 점점 소형화를 시켜 작은 트랜지스터를 만든다는 개념인 반면, Bottom-up analysis는 처음부터 작은 분자를 조작하여 트랜지스터와 같은 성질을 띄도록 만드는 개념이다. 분자가 기억소자로서 이용되려면 저항이 다른 2가지 안정한 상태가 필요하다. 이번 연구에서 나는 기억소자를 디자인 하기 위하여 high spin state와 low spin state 두 가지 안정한 상태를 가지는 spin crossover complex를 이용하기로 했다. 이전의 연구에서 spin crossover 는 전기장을 이용해서도 유도될 수 있다고 확신하였고, 이를 이용해서 기억소자를 디자인하기로 하였다. 이번 연구를 위해서 symmetry를 가지는 octahedral spin crossover complex를 디자인하였고 이를 '기억 분자'라고 명명했다. 그리고 이 분자의 high spin state와 low spin state가 전기장을 이용하여 서로 바뀔 수 있는지 가능성을 DFT with B3LYP functional을 이용해서 비교했다. 그 결과로 전기장을 이용하여 기억분자의 spin crossover을 일으킬 수는 있지만 abnormally strong electric field를 써야 한다는 사실을 알아냈다. 이번 연구를 토대로 추후의 연구를 위해, 기억소자가 되기 위하여 분자가 어떤 특징을 만족시켜야 하는지를 분석했다.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.145.1-145.1
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• 2016

Binding and unbinding between molecular oxygen and metallo-porphyrin is a key process for oxygen delivery in respiration. It can be also used to control spin state of magnetic metallo-porphyrin molecules. Controlling and sensing spin states of magnetic molecules in such reactions at the single molecule level is essential for spintronic molecular device applications. Here, we demonstrate that spin states of metallo-porphyrin on surfaces can be controlled over by binding and unbinding of oxygen molecule, and be sensed using scanning tunneling microscopy and spectroscopy. Kondo localized state of metallo-porphyrin showed significant modification by the binding of oxygen molecule, implying that the spin state was changed. Our density functional theory calculation results explain the observations with the hybridization of unpaired spins in d and ${\pi}^*$ orbitals of metallo-porphyrin and oxygen, respectively. Our study opens up ways to control molecular spin state and Kondo effect by means of molecular binding and unbinding reactions on surfaces.

• Journal of Magnetics
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• v.3 no.4
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• pp.105-111
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• 1998

The low energy excitations of spin waves (SWR) in thin films can be used for determination of the surface anisotropy constant and the nonhomogeneities of magnetization in the close-to-surface layer. The dispersion relation in SWR is sensitive on the geometry of experiment. We report on temperature dependence of surface magnetic anisotropy energy constant in magnetic semiconductor thin films of$ CdCr_{2-2x}In_{2x}Se_4$ at spin glass state. Samples were deposited by rf sputtering technique on Corning glass substrate in controlled temperature conditions. Coexistence of the infinite ferromagnetic network (IFN) and finite spin slusters (FSC) in spin glass state (SG) is know phenomena. Some behavior typical for long range magnetic ordering is expected in samples at SG state. The spin wave resonance experiment (microwave spectrometer at X-band) with excited surface modes was applied to describe the energy state of surface spins. We determined the surface magnetic anisotropy energy constant versus temperature using the surface inhomogeneities model of magnetic thin films. It was found that two components contribute to the surface magnetic anisotropy energy. One originates from the exchange interaction term due to the lack of translation symmetry for surface spin as well as from the originates from the exchange interaction term due to the lack of translation symmetry for surface spin as well as from the stray field of the surface roughness. The second one comes from the demagnetizing field of close-to surface layer with grad M. Both term linearly decrease when temperature is increased from 5 to 123 K, but dominant contribution is from the first component.

• Proceedings of the Korean Magnestics Society Conference
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• 2000.09a
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• pp.461-461
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• 2000

We have investigated electronic structuresof antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site Coulomb interaction. Co^{2+} and Co^{3+} ions are found to be in the high spin (HS) and intermediate spin (IS) state, respectively. The tetragonal to orthorhombic structural transition is responsible for the ordering phenomena and the spin states of Co ions. The large contribution of the orbital moment to the total magnetic moment indicates that the effect of the spin-orbit coupling is very important in YBaCo_2O_5.

• Journal of Magnetics
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• v.18 no.4
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• pp.380-385
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• 2013

We find a metastable vortex state of the perpendicular magnetic anisotropy free layer in spin transfer torque magnetic tunneling junctions by using micromagnetic simulations. The metastable vortex state does not exist in a single layer, and it is only found in the trilayer structure with the perpendicular magnetic anisotropy polarizer layer. It is revealed that the physical origin is the non-uniform stray field from the polarizer layer.

• Journal of the Korean Chemical Society
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• v.23 no.2
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• pp.65-74
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• 1979

An effect of the spin-orbit coupling interaction of ligand orbitals on the ground state for octahedral $[Ti(Ⅲ)A_3B_3]$, $ [V(Ⅲ)A_3B_3]$, $ [Fe(Ⅲ)A_3B_3]$ and $ [Ni(Ⅱ)A_3B_3]$ type complexes has been investigated in this work, applying the degenerate perturbation theory. The wave functions are not affected but the energy level splitting for the ground state of these complexes by the spin-orbit coupling interaction of ligand orbitals. The extent of effect on the energy level splitting for the ground state is decreased in order Ti(Ⅲ) > V(Ⅲ) > Fe(Ⅲ).

• Proceedings of the Korean Fiber Society Conference
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• 1990.06b
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• pp.67-67
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• 1990

Three non-ionic and two anioinic spin probes, differing in size and substituent, were synthesized. Their mobility in dried nylon 6 film was investicated by the spin probe technique using electron spin resonance spectrometer. When the size of a spin probe was large and the interaction between the probe molecules and polymer chains existed, the mobility of spin probes decreased. From Arrhenius plots of rotational correlation time, one discontinuity point ($T_d$) was determined. The activation energies for rotation below and above $T_d$ were discussed in terms of the mode of probe rotation. Three spin probes could be viewed as azo dyes having a built-in nitroxide radical. Photolysis of them in dimethylformamide and in nylon 6 film was performed by exposure to 254 nm UV light in the presence of air. It was found that dyes having a built-in nitroxide radical showed better photostability than dyes derived from ${\bata}-naphthol$..

• Proceedings of the Korean Magnestics Society Conference
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• 2011.06a
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• pp.23-23
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• 2011