• Bulletin of the Korean Chemical Society
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• v.14 no.2
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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.

• Proceeding of EDISON Challenge
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• 2017.03a
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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.

• Journal of the Korean Institute of Telematics and Electronics
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• v.25 no.2
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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.

• Polymer Science and Technology
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• v.25 no.6
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• pp.503-513
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• 2014

• Journal of the Korean Institute of Telematics and Electronics A
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• v.30A no.3
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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.

• Journal of the Korean Institute of Telematics and Electronics D
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• v.35D no.9
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• pp.87-92
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• 1998

TM mode coupling coefficients for a generic five-layer DFB structure with trapezoidal and triangular gratings are calculated using the extended additional layer method. To determine the unperturbed field distributions of TM modes, a grating region is replaced by a new uniform layer whose inverse dielectric constant is the average value of the inverse dielectric constant of grating region in both longitudinal and transverse directions. Based on the self-consistent check, the validity of this method is established by comparing the results calculated by partitioning the grating region up to six uniform layers.

• Journal of the Korean Vacuum Society
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• v.10 no.2
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• pp.257-261
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• 2001

InAs/GaAs quantum dots between InGaAs/GaAs superlattices were grown by MBE. The quantum dots size is shown to be very uniform by measuring photoluminescence spectra of quantum dots. Single photon structures based on self-consistent calculation were grown and single photon devices were fabricated by e-beam lithography. The electrical hystereses of I-V curves for single Photon devices would result from single electron-hole recombination, where the resonant-tunneling voltages of electron and hole are different.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.07a
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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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• v.2 no.1
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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.

• The Transactions of the Korean Institute of Electrical Engineers C
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• v.51 no.9
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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.