• 대한한의학원전학회지
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• 제30권2호
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• pp.1-10
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• 2017

Objectives : In studying East Asia's medical classics, what must first be done before evaluating the validities of clinical grounds is the discernment of the techniques that are based on universal principles from the statements that arise from individual experience. The purpose of this paper is to discover a method of discerning the statements of individual experiences and the descriptions of universal principles. Ingredients and Methods : The paper investigates how each individual clinical experience was introduced in ancient medical classics such as Huangdineijing, Nanjing, Shanghanlun, Jinkuiyaolue, and Maijing, in the books that belong to Yian such as Canggongliechuan, Linzhengzhinanyian, Gujinyianan, and Xumingyileian, and in Korean ancient medical texts such as Eonhae-gugeubbang and Gugeubganibang-eonhae. Results : Books of precriptions and scriptures of medicine were found to include individual experiences. Furthermore, this paper's effort has revealed that the evaluation of the quality of a testimony in an ancient book must be preceded by discerning whether the said testimony is a mere personal testimony or a testimony based on the universal law of causality. Conclusions : Before conducting a clinical research of a precription contained in an East Asian medical classic, the text should first be evaluated to determine whether the prescription in question derives from clinical tests or not.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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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.

• 한국표면공학회:학술대회논문집
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• 한국표면공학회 2017년도 춘계학술대회 논문집
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• pp.126-126
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• 2017

Using first principles calculations we unveil fundamental mechanism of hydrolysis reactions of two hazardous chemicals $PCl_3$ and $POCl_3$ with molecular water clusters nearby. It is found that the water molecules play a key role as a catalyst significantly lowing the activation barriers by transferring its protons to the reaction intermediates. Interestingly, torsional angles of molecular complexes at transition states are identified as a vital descriptor on the reaction rate. Analysis of charge distribution over the complexes further reinforces the finding with atomic level correlation between the torsional angle and variation of the orbital hybridization state of P in the complex. Electronic charge separation (or polarization) enhances thermodynamic stability of the activated complex at transition state and reduces the activation energy through hydrogen bonding network with water molecules nearby. Calculated potential energy surfaces (PES) for the hydrolysis reactions of $PCl_3$ and $POCl_3$ depict their two contrastingly different profiles of double- and triple-deep wells, respectively. It is ascribed to the unique double-bonding O=P in the $POCl_3$. Our results on the activation free energy show well agreements with previous experimental data within $7kcalmol^{-1}$ deviation.

• International Journal of Aeronautical and Space Sciences
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• 제16권4호
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• pp.614-623
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• 2015

When the speed of a coaxial rotor helicopter in forward flight increases, the wake skew angle of the rotor increases and consequently the position of the vena contracta of the upper rotor with respect to the lower rotor changes. Considering ambient air and the effect of the upper rotor, this study proposes a nonuniform inflow model for the lower rotor of a coaxial rotor helicopter in forward flight. The total required power of the coaxial rotor system was compared against Dingeldein's experimental data, and the results of the proposed model were well matched. A plant model was also developed from first principles for flight simulation, unknown parameter estimation and control analysis. The coaxial rotor helicopter used for this study was manufactured for surveillance and reconnaissance and does not have any stabilizer bar. Therefore, a feedback controller was included during flight test and parameter estimation to overcome unstable situations. Predicted responses of parameter estimation and validation show good agreement with experimental data. Therefore, the methodology described in this paper can be used to develop numerical plant model, study non-uniform inflow model, conduct performance analysis and parameter estimation of coaxial rotor as well as other rotorcrafts in forward flight.

• Journal of Magnetics
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• 제13권4호
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• pp.124-127
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• 2008

The magnetic and electronic properties of Ni impurity in bcc Fe ($Ni_1Fe_{26}$) are investigated using the full potential linearized augmented plane wave (FLAPW) method based the generalized gradient approximation (GGA). We found that the Ni impurity in bcc Fe increases both the lattice constant and the magnetic moment of bcc Fe. The calculated equilibrium lattice constant of $Ni_1Fe_{26}$ in the ferromagnetic state was 2.84 A, which is slightly larger than that of bcc Fe (2.83 ${\AA}$). The averaged magnetic moment per atom of $Ni_1Fe_{26}$ unit cell was calculated to be $2.24{\mu}_B$, which is greater than that of bcc Fe (2.17 ${\mu}_B$). The enhancement of magnetic moment of $Ni_1Fe_{26}$ is mainly contributed by the nearest neighbor Fe atom of Ni, i.e., Fe1, and this can be explained by the spin flip of Fe1 d states. The density of states shows that Ni impurity forms a virtual bound state (VBS), which is contributed by Ni $e_{g{\downarrow}}$ states. We suggest that the VBS caused by the Ni impurity is responsible for the spin flip of Fe1 d states.

• Journal of Magnetics
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• 제13권4호
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• pp.115-119
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• 2008

The authors predicted that $Co_2HfSi$, a $Co_2$-based full Heusler alloy, is being a half-metallic ferromagnet by first-principles calculations using the all electron full-potential linearized augmented plane wave method which adopts the generalized gradient approximation. The integer value of the calculated total magnetic moment of 2.00 ${\mu}_B$ per formula unit and a spin gap of 0.69 eV in spin down state confirmed the half-metallicity of bulk $Co_2HfSi$. For the $Co_2HfSi$(001) surface, we considered two possible surface terminations, namely, Co terminated and HfSi terminated surfaces. It was found that half-metallicity was retained at the HfSi-terminated surface but not at the Co-terminated surface. The magnetic moment of surface Co atoms in the Co-terminated surface was slightly lower than that of Co atoms in deep inner-layers, whereas the magnetic moments of Hf and Si atoms at the HfSi-terminated surface were almost same as those in deep inner-layers.

• 반도체디스플레이기술학회지
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• 제19권3호
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• pp.49-54
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• 2020

We studied the electronic and magnetic properties for the Mn-doped chalcopyrite (CH) AlAs, GaAs, and AlGaAs₂ semiconductor by using the first-principles calculations. The chalcopyrite AlGaP₂, AlGaAsP, and AlGaAs₂ compounds have a semiconductor characters with a small band-gap. The interaction between Mn-3d and As-4p states at the Fermi level dominate rather than the other states. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the Mn(3d)-As(4p) strong coupling, which is attributed by the partially filled As-4p bands. The holes are mediated with keeping their 3d-electrons, therefore the ferromagnetic state is stabilized by this double-exchange mechanism. We noted that the ferromagnetic state with high magnetic moment is originated from the hybridized As(4p)-Mn(3d)-As(4p) interaction mediated by the holes-carrier.

• Journal of Magnetics
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• 제21권1호
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• pp.6-11
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• 2016

The magnetic anisotropy energy (MAE) and the saturation magnetization $B_s$ of (110) $Fe_nCo_n$ heterostructures with n = 1, 2, and 3 are investigated in first-principles within the density functional theory by using the precise full-potential linearized augmented plane wave (FLAPW) method. We compare the results employing two different exchange correlation potentials, that is, the local density approximation (LDA) and the generalized gradient approximation (GGA), and include the spin-orbit coupling interaction of the valence states in the second variational way. The MAE is found to be enhanced significantly compared to those of bulk Fe and Co and the magnetic easy axis is in-plane in agreement with experiment. Also the MAE exhibits the in-plane angle dependence with a two-fold anisotropy showing that the $[1{\overline{I}}0]$ direction is the most favored spin direction. We found that as the periodicity increases, (i) the saturation magnetization $B_s$ decreases due to the reduced magnetic moment of Fe far from the interface, (ii) the strength of in-plane preference of spin direction increases yielding enhancement of MAE, and (iii) the volume anisotropy coefficient decreases because the volume increase outdo the MAE enhancement.

• Journal of Magnetics
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• 제16권2호
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• pp.161-163
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• 2011

We report results of first principles calculations for effects of an external electric field (E-field) on the magnetocrystalline anisotropy (MCA) in transition-metal (Fe, Co, and Ni) monolayers and at metal-insulator (Fe/MgO) interfaces by means of full-potential linearized augmented plane wave method. For the monolayers, the MCA in the Fe monolayer (but not in the Co and Ni) is modified by the E-field, and a giant modification is achieved in the $Fe_{0.75}Co_{0.25}$. For the Fe/MgO interfaces, the ideal Fe/MgO interface gives rise to a large out-of plane MCA, and a MCA modification is induced when an E-field is introduced. However, the existence of an interfacial FeO layer between the Fe layer and the MgO substrate may play a key role in demonstrating an Efield-driven MCA switching, i.e., from out-of-plane MCA to in-plane MCA.

• 한국표면공학회:학술대회논문집
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• 한국표면공학회 2016년도 추계학술대회 논문집
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• pp.97-97
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• 2016

Development of advanced Li-ion battery cells with high durability is critical for safe operation, especially in applications to electric vehicles and portable electronic devices. Understanding fundamental mechanism on the formation of a solid-electrolyte interphase (SEI) layer, which plays a substantial role in the electrochemical stability of the Li-ion battery, in a cathode was rarely reported unlike in an anode. Using first-principles density functional theory (DFT) calculations and ab-initio molecular dynamic (AIMD) simulations we demonstrate atomic-level process on the generation of the SEI layer at the interface of a carbonate-based electrolyte and a spinel $LiMn_2O_4$ cathode. To accomplish the object we calculate the energy band alignment between the work function of the cathode and frontier orbitals of the electrolyte. We figure out that a proton abstraction from the carbonate-based electrolyte is a critical step for the initiation of an SEI layer formation. Our results can provide a design concept for stable Li-ion batteries by optimizing electrolytes to form proper SEI layers.