Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nanoelectronic devices

In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory. The key ingredients of this paper include (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e., the device); and (iii) the construction of Kohn-Sham master equations for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOMs) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along with the propagation of the Kohn-Sham master equation and the EOMs of the auxiliary functions.

Exploration on enhancing innovation capability of functional information materials in China

The present status and future prospects of functional information materials, mainly focusing on semiconductor microstructural materials, are introduced first in this paper. Then a brief discussion how to enhance the academic level and innovation capability of research and development of functional information materials in China are made. Finally the main problems concerning the studies of materials science and technology are analyzed, and possible measures for promoting its development are proposed.

Deep centers investigations of P-HEMT functional materials of ultra-high-speed microstructures grown by MBE

The deep centers of high electron mobility transistor (HEMT) and pseudomorphic-HEMT (P-HEMT) functional materials of ultra-high-speed microstructures grown by MBE are investigated using deep level transient spectroscopy (DLTS) technique. DLTS spectra demonstrate that midgap states, having larger concentrations and capture cross sections, are measured in n-AlGaAs layers of HEMT and P-HEMT structures. These states may correlate strongly with oxygen content of n-AlGaAs layer. At the same time, one can observe that the movement of DX center is related to silicon impurity that is induced by the strain in AlGaAs layer of the mismatched AlGaAs/InGaAs/GaAs system of P-HEMT structure. The experimental results also show that DLTS technique may be a tool of optimization design of the practical devices.

A density-functional study of small titanium clusters

The atomic structures and electronic properties of small Ti-N (N=2-10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti-7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti-8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. (C) 2000 American Institute of Physics. [S0021- 9606(00)30544-X].

Assembly of side-functional monomers with inorganic nanometer particles

Monomers of methacrylate with various pi -conjugated pendants were designed and prepared in our laboratory, The monomer with suitable end-group was successfully assembled with nano-scale inorganic particles to form an orderly-aligned structure that showed special optical properties, both absorption and emission band were much red-shifted compared with the monomer, A new type of organic/inorganic hybrid materials was obtained by in situ polymerization of the assembly, The hybrid materials could also show special optical properties as the assembly, This might open a new route to tune the emission color.

Application of the compatibility relationship(1) in seeking a functional relationship among species' equilibrium quantities in complex systems

A new algorithm, representing an important advance in determination of the functional relationship, is first reported here. The algorithm is very useful and convenient for analyzing the incorporation of impurities. To show how the algorithm works, two early and well-known vapor phase epitaxy (VPE) experiments-Ashen's (Ashen, D. J.; Dean, P. J.; Hurle, D. T. J.; Mullin, J. B.; Royle, A.; White, A. M. Gallium Arsenide and Related Compounds, Institute of Physics Conference Series 24, 1974; Institute of Physics: London, 1975; p 229.), involving the doping of silicon and DiLorenzo's (DiLorenzo, J. V. J. Cryst. Growth 1972, 17, 189.), involving the mole fraction effect-are calculated to find the functional relationship between the Si contamination and the partial pressure of HCl. The calculated curves agree with the experimental results. A conclusion that the calculated values are greater than the true values has been drawn.

Exploration on enhancing innovation capability of functional information materials in China

The present status and future prospects of functional information materials, mainly focusing on semiconductor microstructural materials, are introduced first in this paper. Then a brief discussion how to enhance the academic level and innovation capability of research and development of functional information materials in China are made. Finally the main problems concerning the studies of materials science and technology are analyzed, and possible measures for promoting its development are proposed.