• Bulletin of the Korean Chemical Society
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• 제14권2호
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• pp.238-243
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• 1993

A self-consistent-field Green's matrix method for the calculation of electronic properties of chemisorbed system is devised and applied to the methanol on copper(110) surface. The method is based on CNDO Hartree-Fock approximation. Contour integration in the complex energy plane is used for an efficient calculation of the charge-density bond-order matrix. The information on each fragment prior to chemisorption is efficiently used and a small number of iterations are needed to reach the self-consistency. The changes of density of states and other quantities of methanol due to chemisorption are consistent with reported experimental results.

• EDISON SW 활용 경진대회 논문집
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• 제6회(2017년)
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• pp.11-15
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• 2017

We present a study of transition metal compounds using density functional theory (DFT), and density-corrected density functional theory(DC-DFT). By replacing the self-consistent density with that obtained from Hartree-Fock calculation, i.e., HF-DFT, the abnormality driven by self-interaction error is removed in several important cases. We discuss when and how HF-DFT works by examining 3d orbital dimers using approximate functionals and by comparing the results from self-consistent-DFT and HF-DFT with experimental values.

• 대한전자공학회논문지
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• 제25권2호
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• pp.188-195
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• 1988

The electronic states in implanted n-type silicon inversion layers have been calculated by solving Schrodinger and Poisson's equations self-consistently. The results show that implantation affects seriously energy levels, populations, and electron distribution of n-type silicon inversion layers. The calcualted channel charge is in excellent agreement with the experimental data reported elsewhere. This analysis is expected to provide powerful means to evaluate the performance of implanted n-channel MOSTs.

• 한국고분자학회지:고분자과학과기술
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• 제25권6호
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• pp.503-513
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• 2014

• 전자공학회논문지A
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• 제30A권3호
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• pp.76-87
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• 1993

We present a self-consistent, 2-dimensional solution of the Poisson and Sch rodinger equation based on the finite difference method with a nonuniform mesh size for a AlGaAs/GaInAs/GaAs HEMT devide. During the interative self-consistent calculation, however, we calculate Schrodinger equation only a some region of device, not a fully region in order to save the moemory and the speed-up of computation, and then use the approximated data for the other region using by a interpolation method with a given values. Also we adopt the proper matrix transformation method that allows preservation of the symmetric, form of the discretized Schrodinger equation, even with the use of a nonumiform mesh size, therefor, can reduce the computation time. We calculate the wavefunction, eigenstates and the electron concentration uat channel layer nder the thermal equilibrium and the biased conditions, respectively. Also,these parameters are used to solve 2-dimensional tdistribution of potential in he entire region of device. It is proved that the method is very efficient in finding eigenstages extending over relatively large spatial area without loss of accuracy. So, it can be used rather easily in any sarbitrary modulation doped utucture.

• 전자공학회논문지D
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• 제35D권9호
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• pp.87-92
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• 1998

확장된 새로운 층 방법을 이용하여 사다리꼴과 삼각형 형태의 회절격자 구조를 가지는 5층의 DFB 구조 소자의 TM 모드의 결합계수를 계산하였다. TM 모드의 unperturbed 필드 분포를 쉽게 계산하기 위하여 회절격자 영역의 비유전상수의 역수를 종축과 횡축 양 방향으로 평균값을 취하여 새로이 설정하는 층의 비유전상수의 역수가 되도록 설정하였다. 확장된 새로운 층 방법이 TM 모드의 결합계수 계산에도 유용하게 사용될 수 있음을 회절격자 영역의 등분할 층수를 6층까지 늘려가며 self-consistent하게 검증하였다.

• 한국진공학회지
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• 제10권2호
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• pp.257-261
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• 2001

InGaAs/GaAs 초격자 구조들 사이에 InAs/GaAs 양자점을 MBE로 성장하고 광특성을 측정한 결과 매우 균일한 양자점을 얻을 수 있었다. Self-consistent한 이론 계산으로부터 얻은 p-i-n 구조의 최적 조건으로 단일광자구조를 성장하고 단일광자소자를 e-beam lithography를 이용하여 제작하였다. 전기적 특성인 I-V곡선에서 나타난 전기 이력현상으로부터 단일 전자와 단일 정공이 다른 전압에서 투과하여 단일 전자-정공 재결합 현상이 나타나고 있음을 확인하였다.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2003년도 하계학술대회 논문집 Vol.4 No.1
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• pp.316-318
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• 2003

양자우물 구조를 사용한 HEMT(High Electron Mobility Transistor)는 고속 스위칭 소자와 초고주파 통신용 소자 및 센서에에 우수한 동작특성을 갖고 있다. 본 논문에서는 AlInAs/InP HEMT의 heterostructure를 파동방정식과 Poisson 방정식을 self-consistent 한 방법으로 해석하였다. 파동방정식으로 junction의 전자농도를 계산하고, Poisson 방정식을 해석하여 potential profile에 의한 전자 농도가 heterostructure에서 self-consistent가 되도록 연산하였다. 끝으로 AlInAs/InP 구조에서 positively ionized donor, valance band에서의 hole, conduction band의 free electron과 구조내의 2DEG를 AlGaAs/GaAs 및 AlGaAs/InGaAs/GaAs와 비교하였다.

• Journal of Korean Vacuum Science & Technology
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• 제2권1호
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• pp.13-19
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• 1998

We have calculated the electronic structure of impurity atoms in metal host by using the tight binding model in the recursion method. For a self-consistent calculation, we assumed that the effect of impurity introduction was localized only at the impurity site and its neighbours. We calculated the Madelung term by limiting the contribution to Vm of the charge perturbations to the first shell around the impurity with Evjen technique. The calculated local density of states and charge transfer values have been compared with the experimental values for a single impurity in metal host. We fund that d-reso-nance state came from the repulsive interaction between impurity d-state and host band, and the position of d-resonance state depended on the difference of valence electrons between the host and the impurity. the results also showed that the charge transfer value between an impurity and host metal was comparable to the ionicity difference between them.

• 대한전기학회논문지:전기물성ㆍ응용부문C
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• 제51권9호
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• pp.397-407
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• 2002

A new simulator which predicts the quantum effect in NMOSFET structure is developed. Using the self-consistent method by numerical method, this simulator accurately predicts the carrier distribution due to improved calculation precision of potential in the inversion layer. However, previous simulator uses analytical potential distribution or analytic function based fitting parameter Using the developed simulator, threshold voltage increment and gate capacitance reduction due to the quantum effect are analyzed in NMOS. Especially, as oxide thickness and channel doping dependence of quantum effect is analyzed, and the property analysis for the next generation device is carried out.