• Title/Summary/Keyword: density approximation

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Density Functional Study on Correlation between Magnetism and Crystal Structure of Fe-Al Transition Metal Compounds (Fe-Al 전이금속 화합물의 자성과 결정구조의 상관관계에 대한 밀도범함수연구)

  • Yun, Won-Seok;Kim, In-Gee
    • Journal of the Korean Magnetics Society
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    • v.21 no.2
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    • pp.43-47
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    • 2011
  • It is known that the Fe-Al transition metal compounds have a lot of disagreement about structural stability and magnetism. In this study, the correlation between magnetism and atomic structure of ordered $B_2$, $L1_2$, and $D0_3$ structured Fe-Al compounds has been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found that considered all the structures were calculated to be stabilized in a ferromagnetic state. The calculated spin magnetic moments of the Fe atoms for B2 and $L1_2$ structures were 0.771 and 2.373 ${\mu}_B$, respectively, and that of Fe(I) and Fe(II) in $D0_3$ structure calculated to be 2.409 ${\mu}_B$, 1.911 ${\mu}_B$, respectively. In order to investigate structural stability between $L1_2$ and $D0_3$ structures, we performed the formation enthalpy calculations. As a result, the $D0_3$ structure is found to be more favorable than $L1_2 one by energy difference 16 meV/atom, which is well consistent with the experimental observation. We understood about structural stability and magnetism for Fe-Al compounds in terms of analysis of their atomic and electronic structures.

Spin-orbit Coupling Effect on the Structural Optimization: Bismuth Telluride in First-principles (스핀-궤도 각운동량 상호작용의 구조 최적화에 대한 효과: 비스무스 텔루라이드의 제일원리 계산의 경우)

  • Tran, Van Quang;Kim, Miyoung
    • Journal of the Korean Magnetics Society
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    • v.23 no.1
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    • pp.1-6
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    • 2013
  • Spin-orbit coupling (SOC) effect is known to be the physical origin for various exotic magnetic phenomena in the low-dimensional systems. Recently, SOC also draws lots of attention in the study on magnetically doped thermoelectric alloys to determine their properties as the thermoelectric application as well as the topological insulator via the exact electronic structures determination near the Fermi level. In this research, aiming to investigate the spin-orbit coupling effect on the structural properties such as the lattice constants and the bulk modulus of the most widely investigated thermoelectric host material, $Bi_2Te_3$, we carried out the first-principles electronic structure calculation using the all-electron FLAPW (full-potential linearized augmented plane-wave) method. Employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), the structural optimization is achieved by varying the in-plane lattice constant fixing the perpendicular lattice constant and vice versa, to find that the SOC effect increases the equilibrium lattices slightly in both directions while it markedly reduces the bulk modulus value implying the strong orientational dependence, which are attributed to the material's intrinsic structural anisotropy.

The Effects of Substrate Bias Voltage on the Formation of $(ZnS)_{1-x}-(SiO_2)_x$ Protective Films in Phase Change Optical Disk by R.F. Sputtering Method. (R.F. 스퍼터링법에 의한 상변화형 광디스크의 $(ZnS)_{1-x}-(SiO_2)_x$ 보호막 제조시 기판 바이어스전압의 영향)

  • Lee, Tae-Yun;Kim, Do-Hun
    • Korean Journal of Materials Research
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    • v.8 no.10
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    • pp.961-968
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    • 1998
  • In order to investigate the effects of substrate bias voltage on the formation of$ZnS-SiO_2$ protective film in phase change optical disk by R.F. magnetron sputtering method, thin dielectric film was formed on Si wafer and Corning glass by using ZnS(80mol%)-$SiO_2$(20mol%)t arget under argon gas. In this study, the Taguchi experimental method was applied in order to obtain optimum conditions with reduced number of experiments and to control numerous variables effectively. At the same time this method can assure the reproducibility of experiments. Optimum conditions for film formation obtained by above method were target RF power of 200 W. substrate RF power of 20 W, Ar pressure of 5 mTorr. sputtering time of 20 min.. respectively. The phase of specimen was determined by using XRD and TEM. The compositional analysis of specimen was performed by XPS test. In order to measure the thermal resistivity of deposited specimen, annealing test was carried out at $300^{\circ}C$ and $600^{\circ}C$. For the account of void fraction in thin film, the Bruggeman EMA(Effective Medium Approximation) method was applied using the optical data obtained by Spectroscopic Ellipsometry. According to the results of this work, the existence of strong interaction between bias voltage and sputtering time was confirmed for refractive index value. According to XRD and TEM analysis of specimen, the film structure formed in bias voltage resulted in more refined structures than that formed without bias voltage. But excess bias voltage resulted in grain growth in thin film. It was confirmed that the application of optimum bias voltage increased film density by reduction of void fraction of about 3.7%.

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Magnetism of Pd(111) Thin Films: A First-principles Calculation (Pd(111) 박막의 자성: 제일원리계산)

  • Hong, Soon Cheol
    • Journal of the Korean Magnetics Society
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    • v.26 no.1
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    • pp.1-6
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    • 2016
  • Pd has the highest magnetic susceptibility among single element metals and often shows ferromagnetism under some special environments. In this paper, we report magnetism of 5- and 9-monolayers (ML) calculated by using full-potential linearized augmented plane wave method. Exchange-correlation interaction is taken into account in local density approximation (LDA) and generalized gradient approximation (GGA) and calculational results in LDA and GGA are compared with each other. It is found that calculations by LDA are more reliable compared to those by GGA because LDA prediction of paramagnetism of bulk Pd is consistent with experiments, whereas GGA predicts wrongly ferromagnetim of bulk Pd. Calculational results in LDA on a 5-ML Pd(111) thin film shows a ferromagnetic ground state unlike a paramagnetic ground state of bulk Pd. The center Pd layer of the 5-ML Pd(111) thin film has the largest magnetic moment ($0.273{\mu}_B$) among the layers and |m| = 1 orbital states play a dominant role in stabilizing the ferromagnetism of the 5-ML Pd(111) thin film. A 9-ML Pd(111) thin film in a ferromagnetic state has almost the same total energy as in a paramagnetic state. Since the magnetization of the 9-ML Pd(111) thin film is stable, the ferromagnetic state may be meta-stable.

Inference of the Probability Distribution of Phase Difference and the Path Duration of Ground Motion from Markov Envelope (Markov Envelope를 이용한 지진동의 위상차 확률분포와 전파지연시간의 추정)

  • Choi, Hang;Yoon, Byung-Ick
    • Journal of the Earthquake Engineering Society of Korea
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    • v.26 no.5
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    • pp.191-202
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    • 2022
  • Markov envelope as a theoretical solution of the parabolic wave equation with Markov approximation for the von Kármán type random medium is studied and approximated with the convolution of two probability density functions (pdf) of normal and gamma distributions considering the previous studies on the applications of Radiative Transfer Theory (RTT) and the analysis results of earthquake records. Through the approximation with gamma pdf, the constant shape parameter of 2 was determined regardless of the source distance ro. This finding means that the scattering process has the property of an inhomogeneous single-scattering Poisson process, unlike the previous studies, which resulted in a homogeneous multiple-scattering Poisson process. Approximated Markov envelope can be treated as the normalized mean square (MS) envelope for ground acceleration because of the flat source Fourier spectrum. Based on such characteristics, the path duration is estimated from the approximated MS envelope and compared to the empirical formula derived by Boore and Thompson. The results clearly show that the path duration increases proportionately to ro1/2-ro2, and the peak value of the RMS envelope is attenuated by exp (-0.0033ro), excluding the geometrical attenuation. The attenuation slope for ro≤100 km is quite similar to that of effective attenuation for shallow crustal earthquakes, and it may be difficult to distinguish the contribution of intrinsic attenuation from effective attenuation. Slowly varying dispersive delay, also called the medium effect, represented by regular pdf, governs the path duration for the source distance shorter than 100 km. Moreover, the diffraction term, also called the distance effect because of scattering, fully controls the path duration beyond the source distance of 300 km and has a steep gradient compared to the medium effect. Source distance 100-300 km is a transition range of the path duration governing effect from random medium to distance. This means that the scattering may not be the prime cause of peak attenuation and envelope broadening for the source distance of less than 200 km. Furthermore, it is also shown that normal distribution is appropriate for the probability distribution of phase difference, as asserted in the previous studies.

A Novel Analysis Of Amorphous/Crystalline Silicon Heterojunction Solar Cells Using Spectroscopic Ellipsometer (Spectroscopic Ellipsometer를 이용한 a-Si:H/c-Si 이종접합 태양전지 박막 분석)

  • Ji, Kwang-Sun;Eo, Young-Ju;Kim, Bum-Sung;Lee, Heon-Min;Lee, Don-Hee
    • New & Renewable Energy
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    • v.4 no.2
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    • pp.68-73
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    • 2008
  • It is very important that constitution of good hetero-junction interface with a high quality amorphous silicon thin films on very cleaned c-Si wafer for making high efficiency hetero-junction solar cells. For achieving the high efficiency solar cells, the inspection and management of c-Si wafer surface conditions are essential subjects. In this experiment, we analyzed the c-Si wafer surface very sensitively using Spectroscopic Ellipsometer for < ${\varepsilon}2$ > and u-PCD for effective carrier life time, so we accomplished < ${\varepsilon}2$ > value 43.02 at 4.25eV by optimizing the cleaning process which is representative of c-Si wafer surface conditions very well. We carried out that the deposition of high quality hydrogenated silicon amorphous thin films by RF-PECVD systems having high density and low crystallinity which are results of effective medium approximation modeling and fitting using spectroscopic ellipsometer. We reached the cell efficiency 12.67% and 14.30% on flat and textured CZ c-Si wafer each under AM1.5G irradiation, adopting the optimized cleaning and deposition conditions that we made. As a result, we confirmed that spectroscopic ellipsometry is very useful analyzing methode for hetero-junction solar cells which need to very thin and high quality multi layer structure.

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Optimal Design of Stator Shape for Cogging Torque Reduction of Single-phase BLDC Motor (단상 BLDC 전동기의 코깅토크 저감을 위한 고정자 형상 최적설계)

  • Park, Young-Un;So, Ji-Young;Chung, Dong-Hwa;Yoo, Yong-Min;Cho, Ju-Hee;Ahn, Kang-Soon;Kim, Dae-Kyong
    • The Transactions of The Korean Institute of Electrical Engineers
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    • v.62 no.11
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    • pp.1528-1534
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    • 2013
  • This paper proposes the optimal design of stator shape for cogging torque reduction of single-phase brushless DC (BLDC) motor with asymmetric notch. This method applied size and position of asymmetric notches to tapered teeth of stator for single-phase BLDC motor. Which affects the variation of the residual flux density of the permanent magnet. The process of optimal design included the extraction of the sampling point by using Latin Hypercube Sampling(LHS), and involved the creation of an approximation model by using kriging method. Also, the optimum point of the design variables were discovered by using the Genetic Algorithm(GA). Finite element analysis was used to calculate the characteristics analysis and cogging torque. As a result of finite element analysis, cogging torque were reduced approximately 39.2% lower than initial model. Also experimental result were approximately 38.5% lower than initial model. The period and magnitude of the cogging torque were similar to the results of FEA.

An Efficient Matrix-Vector Product Algorithm for the Analysis of General Interconnect Structures (일반적인 연결선 구조의 해석을 위한 효율적인 행렬-벡터 곱 알고리즘)

  • Jung, Seung-Ho;Baek, Jong-Humn;Kim, Joon-Hee;Kim, Seok-Yoon
    • Journal of the Institute of Electronics Engineers of Korea SD
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    • v.38 no.12
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    • pp.56-65
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    • 2001
  • This paper proposes an algorithm for the capacitance extraction of general 3-dimensional conductors in an ideal uniform dielectric that uses a high-order quadrature approximation method combined with the typical first-order collocation method to enhance the accuracy and adopts an efficient matrix-vector product algorithm for the model-order reduction to achieve efficiency. The proposed method enhances the accuracy using the quadrature method for interconnects containing corners and vias that concentrate the charge density. It also achieves the efficiency by reducing the model order using the fact that large parts of system matrices are of numerically low rank. This technique combines an SVD-based algorithm for the compression of rank-deficient matrices and Gram-Schmidt algorithm of a Krylov-subspace iterative technique for the rapid multiplication of matrices. It is shown through the performance evaluation procedure that the combination of these two techniques leads to a more efficient algorithm than Gaussian elimination or other standard iterative schemes within a given error tolerance.

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The Behavior of the Mobility Degradation in Pocket Implanted MOSFETS (Halo 구조의 MOSFET에서 이동도 감소 현상)

  • Lee Byung-Heon;Lee Kie-Young
    • Journal of the Institute of Electronics Engineers of Korea SD
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    • v.42 no.4 s.334
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    • pp.1-8
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    • 2005
  • The increased effective impurity due to the pocket ion implantation is well blown to give rise to a reduction of the effective mobility of halo MOSFETs. However, further decrease of the effective mobility can be observed in pocket implanted MOSFETs above the mobility reduction due to the Coulomb impurity scattering and the gate bias dependency of the effective mobility can also differ from the simple model describing the mobility behavior in terms of the effective impurity. Phonon scattering and surface scattering as well as impurity Coulomb scattering are also shown to be effective in the degradation of the carrier mobility of pocket implanted MOSFETs. Using the 1-D regional approximation the effect of the distribution of the inversion charge density along the channel on the drain current is investigated. The inhomogeneous channel charge distribution due to pocket implantation is also shown to contribute to the further reduction of the effective mobility in halo MOSFETs.

Recent results on the analysis of viscoelastic constitutive equations

  • Kwon, Youngdon
    • Korea-Australia Rheology Journal
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    • v.14 no.1
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    • pp.33-45
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    • 2002
  • Recent results obtained for the port-pom model and the constitutive equations with time-strain separability are examined. The time-strain separability in viscoelastic systems Is not a rule derived from fundamental principles but merely a hypothesis based on experimental phenomena, stress relaxation at long times. The violation of separability in the short-time response just after a step strain is also well understood (Archer, 1999). In constitutive modeling, time-strain separability has been extensively employed because of its theoretical simplicity and practical convenience. Here we present a simple analysis that verifies this hypothesis inevitably incurs mathematical inconsistency in the viewpoint of stability. Employing an asymptotic analysis, we show that both differential and integral constitutive equations based on time-strain separability are either Hadamard-type unstable or dissipative unstable. The conclusion drawn in this study is shown to be applicable to the Doi-Edwards model (with independent alignment approximation). Hence, the Hadamardtype instability of the Doi-Edwards model results from the time-strain separability in its formulation, and its remedy may lie in the transition mechanism from Rouse to reptational relaxation supposed by Doi and Edwards. Recently in order to describe the complex rheological behavior of polymer melts with long side branches like low density polyethylene, new constitutive equations called the port-pom equations have been derived in the integral/differential form and also in the simplifled differential type by McLeish and carson on the basis of the reptation dynamics with simplifled branch structure taken into account. In this study mathematical stability analysis under short and high frequency wave disturbances has been performed for these constitutive equations. It is proved that the differential model is globally Hadamard stable, and the integral model seems stable, as long as the orientation tensor remains positive definite or the smooth strain history in the flow is previously given. However cautious attention has to be paid when one employs the simplified version of the constitutive equations without arm withdrawal, since neglecting the arm withdrawal immediately yields Hadamard instability. In the flow regime of creep shear flow where the applied constant shear stress exceeds the maximum achievable value in the steady flow curves, the constitutive equations exhibit severe instability that the solution possesses strong discontinuity at the moment of change of chain dynamics mechanisms.