• Journal of The Korean Astronomical Society
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• v.22 no.2
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• pp.127-140
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• 1989

Problem of the diffuse radiation (DFR) transfer is solved exactly for pure hydrogen nebulae of uniform density, and accuracies of the on-the-spot (OTS) approximation are critically examined. For different values of density and spectral types of the central star, we have calculated the degree of ionization and the kinetic temperature of electrons as functions of distance from the central star, and compared them with the corresponding results of the OTS approximation. At most locations inside an HII region. the DFR ionizes considerable amount of hydrogen; therefore, the OTS approximation under-estimates the size of ionized regions. The exact treatment of the DFR transfer results in an about 10 to 20 percent increase in the classical $Str{\ddot{o}}mgren$ radius. The OTS approximation overestimates the local heating rate by raising the density of neutral hydogens. Consequently, it predicts higher values for the local electron temperature. The OTS approximation also exaggerates the dependence of electron temperature on density. When the hydrogen density is changed from $10/cm^3$ to $10^3/cm^3$ with an 06.5V star, the OTS approximation shows an about 3,000 K difference in the electron temperature, while the exact treatment of the DFR-transfer reduces the difference to about 1,000 K. The OTS approximation fails to demonstrate the brightening of the electron temperature close to the ionization boundary.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.28 no.6
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• pp.791-798
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• 2004

Fatigue crack initiation lives of round cylindrical notch specimen were investigated. Firstly, local strain approximation methods, such as the modified incremental Neuber's rule and the modified incremental Glinka's equivalent strain energy density(ESED) rule, were used to get multiaxial stress and strain state components at the notch tip. Based on the history of local stress and strain, multiaxial fatigue models were used to obtain fatigue crack initiation lives. Because the solution of Neuber's rule and Glinka's ESED rule make the upper and lower bound of local strain approximations, fatigue crack initiation lives are expected to place between life predictions by two local strain approximations. Experimental data were compared with the fatigue crack initiation life prediction results.

• Communications for Statistical Applications and Methods
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• v.10 no.2
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• pp.607-617
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• 2003

This paper offers a practical comparison of efficiency between local likelihood approach and conventional kernel approach in density estimation. The local likelihood estimation procedure maximizes a kernel smoothed log-likelihood function with respect to a polynomial approximation of the log likelihood function. We use two types of data driven bandwidths for each method and compare the mean integrated squares for several densities. Numerical results reveal that local log-linear approach with simple plug-in bandwidth shows better performance comparing to the standard kernel approach in heavy tailed distribution. For normal mixture density cases, standard kernel estimator with the bandwidth in Sheather and Jones(1991) dominates the others in moderately large sample size.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.400-404
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• 2015

2차원 물질인 metal mono chalcogenides(MMC) 중 GaS와 GaSe를 대상으로 하여 층과 층 사이의 van der Waals(vdW) 상호작용을 density functional theory(DFT) 계산을 이용해 연구하였다. Local density approximation(LDA)와 generalized gradient approximation (GGA)의 두 가지 다른 exchange correlation functional을 이용하고, 또한 두 개의 층 사이에 작용하는 van der Waals 상호작용을 고려한 LDA-D2, GGA-D2 계산을 수행하였다. 이와 같은 네 가지 방법으로 층간거리를 바꾸어 binding energy curve를 계산하였다. 그 결과 GGA-D2계산이 MMC의 층간 상호 작용을 가장 잘 기술하였다.

• Korean Journal of Materials Research
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• v.29 no.8
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• pp.477-482
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• 2019

The magnetic properties and electronic structures of the B20 crystal structure MnGe and MnSi were investigated using the density functional theory with local density approximation. The low symmetry of the B20 crystal structure plays a very important role to make electromagnetic characteristics of these materials. The important result of the calculations is that it can be observed the appearance of a pair of gaps in the density of states near the Fermi level in both compounds. These features are results from d-band splitting by the low symmetry of the crystal field from B20 crystal structure. It can be seen that there is half-metallic characteristics from the density of states in both compounds. The calculation shows that the value of magnetic moment of MnGe is 5 times bigger than that of MnSi even though they have same crystal structure. The electronic structures of paramagnetic case have a very narrow indirect gap just above the Fermi level in both compounds. These gaps acquire some significance in establishing the stability of the ferromagnetic states within the local density approximation. Calculation shows that the Mn 3d character dominates the density of states near the Fermi level in both materials.

• Nuclear Engineering and Technology
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• v.34 no.3
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• pp.202-210
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• 2002

The details of the electronic structure of the perfect crystal provides a critically important foundation for understanding the various defect states in uranium dioxide. In order to understand the local defect and impurity mechanism, the calculation of electronic structure of UO$_2$ in the one-electron approximation was carried out, using a semi-empirical tight-binding formalism(LCAO) with and without f-orbitals. The energy band, local and total density of states for both spin states are calculated from the spectral representation of Green’s function. The bonding mechanism in Perfect lattice of UO$_2$ is discussed based upon the calculations of band structure, local and total density of states.

• Journal of the Korean Electrochemical Society
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• v.14 no.3
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• pp.145-151
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• 2011

ZnSe, as a II-VI compound semiconductor which has a wide band gap in the visible region is applicable to the various fields such as laser diode, display and solar cell. By using the electrochemical deposition method, ZnSe thin film was synthesized on the ITO glass substrate. The synthesis of ZnSe grains and their structure having zinc blende shape were verified through the analysis of XRD and SEM. UV spectrophotometric method determined the band gap as the value of 2.76 eV. Applying the DFT (Density Functional Theory) in the molecular dynamics, the band structure of ZnSe grains was analyzed. For ZnSe grains with zinc blende structure, the band structure and its density of state were simulated using LDA (Local Density Approximation), PBE (Perdew Burke Ernzerhof), and B3LYP (Becke, 3-parameter, Lee-Yang-Parr) functionals. Among the calculations of energy band gap upon each functional, the simulated one of 2.65 eV based on the B3LYP functional was mostly near by the experimental measurement.

• Journal of Magnetics
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• v.15 no.1
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• pp.1-6
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• 2010

The magnetic properties of amorphous Fe were investigated by examining the electronic structures of structurally disordered Fe systems generated from crystalline bcc and fcc Fe using a Monte-Carlo simulation. As a rst principles band method, the real space spin-polarized tight-binding linearized-mun-tin-orbital recursion method was used in the local spin density approximation. Compared to the crystalline system, the electronic structures of the disordered systems were characterized by a broadened band width, smoothened local density of states, and reduced local magnetic moment. The magnetic structures depend on the short range configurations. The antiferromagnetic structure is the most stable for a bcc-based disordered system, whereas the noncollinear spin spiral structure is more stable for a fcc-based system.

• Nuclear Engineering and Technology
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• v.37 no.3
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• pp.293-298
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• 2005

We have performed the density functional theory calculations of $UO_2$ using the spin-polarized generalized gradient approximation (SP-GGA) and the SP-GGA+U approach. The SP-GGA+U approach correctly predicts the insulating electronic structure with antiferromagnetic ordering, but the SP-GGA calculations predict metallic behavior. The cohesive properties obtained from the SP-GGA+U calculations are in good agreement with the available experimental results and previous calculations. The spin-polarized local density of states shows that the antiferromagnetic ordering of $UO_2$ is governed by 5f orbitals of uranium ion. Our calculations demonstrate that the strong correlation of U 5f electrons should be taken into account for a reliable description of $UO_2$ physics.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.269-269
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• 2013

Usingvan der Waals (vdW) energy-corrected density-functional theory without or with self-consistent screening (SCS) effects, we calculate the adsorption energy of acetylene, ethylene and benzene on Si(100). We find that vdW interactions without SCS effects increase the adsorption energy by 0.23, 0.30, and 0.64 eV for adsorbed $C_2H_2$, $C_2H_4$, and $C_6H_6$ on Si(100), respectively. However, if SCS effects are included, this increase of the adsorption energy is reduced as 0.19, 0.24, and 0.54 eV for the three adsorption systems, respectively. The resulting adsorption energy for each system is between the values computed using the local-density approximation and the generalized-gradient approximation.