Abstract: Quantum correction model features the correction of the inversion layer charge on different classical transport models in semiconductor device simulation. This approach has successfully been of great interest in the recent years. Considering a metal-oxide-semiconductor (MOS) structure in this paper, the Hänsch, the modified local density approximation (MLDA), the density-gradient (DG), the effective potential (EP), and our models are investigated computationally and compared systematically with the result of the Schrödinger-Poisson (SP) model. In terms of the accuracy for (1) the position of the charge concentration peak, (2) the maximum of the charge concentration, (3)the total inversion charge sheet density, and (4) the average inversion charge depth, these well-established models are examined simultaneously. The DG model requires the solution of a boundary value problem, the EP model overestimates the position of the charge concentration peak and the maximum of the charge concentration, our explicit model demonstrates good accuracy among models.

603

Authors: N.Yu. Arutyunov, Reinhard Krause-Rehberg

507

Authors: A.P. Othman, Amin Aadenan, Muhammad Mus Ab Anas, G.A. Gopir

Abstract: The topology of electron density is a sketch that gives a clear picture about electronic distribution and details information of natural molecular bonding. In quantum mechanics or particularly in quantum chemistry, the electron density is a measure of the probability of an electron occupying at any infinitesimal element of space surrounding at any given point.Studies about the topology of electron density in Cd_{0.5}Zn_{0.5}S at plane (101) were conducted by the application of density functional theory (DFT) within linear augmented plane wave (LAPW) by using the WIEN2k software. In this calculation, generalized gradient approximation (GGA) methods were used to calculate the exchange-correlation potential of the electrons. Based on this calculation, the topology of electron density were presented in a contour plot (2D) and also inarelief map plot (3D) in order to see the way electron density, ρ of Cd_{0.5}Zn_{0.5}S defines the gradient field and hence the bonding type. From these plots, we identified the bond paths that coincide with the contours of electron to suggest that Cd_{0.5}Zn_{0.5}S exhibited characteristics of covalent and a slightly ionic bond character.

21

Authors: Alexander Anatolievich Mekhed, Vladislav Andreevich Andrushenko

Abstract: Modified unit cell of Fe_{3}AlC (K-phase) that can act as a substrate for a diamond growth was proposed. Spin-polarized calculations were performed to compare electronic structure of carbon atoms in K-phase substrate, diamond and graphite. Standard enthalpies of formation of different K-phase unit cells were calculated and compared with formation enthalpy of modified unit cell of K-phase.

402

Authors: Sun Yong Choi, Wataru Minami, Lae Hyun Kim, Hee Joon Kim

Abstract: The characteristics, such as electron temperature and the electron density, of CF4/Ar
discharge in 2.45GHz microwave has been investigated by using a Langmuir probe with the
microwave power and position. The results showed that the electron temperature and the electron
density decrease with increasing distance from the plasma source. Increasing power enhances the
dissociation and ionization of gas, and increases the electron densities. The electron temperature was
decreased by reducing the mean free path of electrons with increasing microwave power. The electron
temperature is 7.63 ~ 2.49 eV, and the electron density is 0.85×1011 ~ 4.3×1011 cm-3. From obtained
electron energy distribution function, we known that high energy electron decreased with increasing
microwave power and distance from the plasma source. The generated plasma by developed our
system has good quality as results of Debye length λD = 35.8 ~ 67.3 μm, and Ln(ND) = 33.4 ~ 35.2.

1621

Authors: Masahiko Morinaga, M. Yoshino, A. Shimode, K. Okabayashi, H. Nakamatsu, R. Sekine

Abstract: The electron density distributions in a series of metal oxides are calculated using the
DV-Xα molecular orbital method. It is found that the logarithm of the electron density, logρ(r), decreases with the distance, r, from the oxygen nucleus, while keeping a constant slope relevant to oxygen atom. The magnitude of the slope is about 15.75 for O-1s electrons, and about 6.61 for O-2s, 2p electrons, being nearly close to the respective values of 16 and 8, expected from the radial distribution functions of hydrogen-like atom containing only one electron. The extent of the region for the O-2s, 2p electrons changes with metal species in the oxides, but the slope remains unchanged. Furthermore, it is shown that the nature of the chemical bonding is well represented in log (ρ _{min}Z-3) vs. 2(Z/n) r_{minb plots, where ρmin is the minimum electron density, rmin is the distance r at ρmin, Z is the atomic number, and n is the principal quantum number.
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77

Authors: T. Balster, V.M. Polyakov, F.S. Tautz, H. Ibach, J.A. Schaefer

347

Abstract: The phenomenological approach based on analysis the crystal-chemical parameters and their change depending on concentration of the alloying element for definition of concentration intervals of existence of stable phases with ordered structures in the ternary Titanium Nickelide based alloys is described. It was shown that a comparison of the data of change patterns in crystal-chemical parameters phenomenologically predicted and obtained from experimental data, allows to predict some of the conditions of stabilization in the examined phase, the solubility limits of alloying elements and, consequently, its homogeneity region, as well as formation conditions of multiphase systems. The analysis carried out allows us to make a conclusion regarding the issue that is often discussed in the analysis of phase diagrams of binary and multicomponent systems - what is the ratio of the size and electronic contributions to the stability of the phases. It was shown that the contribution of the size factor to the stabilization of B2 and B19(or В19′) phases is predominant and the role of this factor grows with the increase in the amount of the alloying element.

554

Authors: Sun Yong Choi, Yuko Taguchi, Wataru Minami, Lae Hyun Kim, Hee Joon Kim

Abstract: The decomposition characteristics of CF4 with Argon or oxygen in 2.45GHz microwave
has been investigated by using a Langmuir probe with variation of the microwave power and chamber
pressure. For CF4/Ar and CF4/O2/Ar discharges, the ion density and the electron density decrease with
increasing microwave power. The electron temperature was decreased by reducing the mean free path
of electrons with increasing microwave power. Also with increasing pressure, the electron
temperature increase, and ion and electron density decrease by increase of inelastic collision
frequency and of collision with the walls in the chamber. The electron temperature is 13.6 ~ 5.9 [eV],
the electron density is 4.4×1010 ~ 2.2×1010 [cm-3] and ion density is 5.2×1011 ~ 4×1010 [cm-3].
According as add oxygen, ion and electron density increased relatively comparing to CF4/Ar
discharge. The electron temperature is 8.5 ~ 6.2 [eV], the electron and ion density is 5.1×1010 ~
2.1×1010 [cm-3] and 3.7×1011 ~ 7.3×1010 [cm-3], respectively.

701