WANNIER QUANTIZATION OF A SUPERLATTICE SUBBAND UNDER AN ELECTRIC-FIELD

Wavefunctions of electronic Wannier-Stark states in a superlattice are calculated with a finite Kronig-Penney model. Overlap integrals between electron and heavy-hole wavefunctions centred in the same well layer, and in first- and second-neighbour wells are calculated as functions of the applied field. The results show good agreement with experimental results on photoluminescence. The problem is also treated by a one-band approximation method, which gives a closed expression for the wavefunction of the Wannier-Stark states; this is compared with the results of accurate calculations with the Kronig-Penney model.

2-DELTA-FUNCTION GENERALIZED PLASMA POLE MODEL FOR 1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES IN MANY-ELECTRON SYSTEMS

To evaluate the dynamical effects of the screened interaction in the calculations of quasiparticle energies in many-electron systems a two-delta-function generalized plasma pole model (GPP) is introduced to simulate the dynamical dielectric function. The usual single delta-function GPP model has the drawback of over simplifications and for the crystals without the center of symmetry is inappropriate to describe the finite frequency behavior for dielectric function matrices. The discrete frequency summation method requires too much computation to achieve converged results since ab initio calculations of dielectric function matrices are to be carried out for many different frequencies. The two-delta GPP model is an optimization of the two approaches. We analyze the two-delta GPP model and propose a method to determine from the first principle calculations the amplitudes and effective frequencies of these delta-functions. Analytical solutions are found for the second order equations for the parameter matrices entering the model. This enables realistic applications of the method to the first principle quasiparticle calculations and makes the calculations truly adjustable parameter free.

Ab initio calculations for the neutral and charged O vacancy in sapphire

The energetics, lattice relaxation, and the defect-induced states of st single O vacancy in alpha-Al2O3 are studied by means of supercell total-energy calculations using a first-principles method based on density-functional theory. The supercell model with 120 atoms in a hexagonal lattice is sufficiently large to give realistic results for an isolated single vacancy (square). Self-consistent calculations are performed for each assumed configuration of lattice relaxation involving the nearest-neighbor Al atoms and the next-nearest-neighbor O atoms of the vacancy site. Total-energy data thus accumulated are used to construct an energy hypersurface. A theoretical zero-temperature vacancy formation energy of 5.83 eV is obtained. Our results show a large relaxation of Al (O) atoms away from the vacancy site by about 16% (8%) of the original Al-square (O-square) distances. The relaxation of the neighboring Al atoms has a much weaker energy dependence than the O atoms. The O vacancy introduces a deep and doubly occupied defect level, or an F center in the gap, and three unoccupied defect levels near the conduction band edge, the positions of the latter are sensitive to the degree of relaxation. The defect state wave functions are found to be not so localized, but extend up to the boundary of the supercell. Defect-induced levels are also found in the valence-band region below the O 2s and the O 2p bands. Also investigated is the case of a singly occupied defect level (an F+ center). This is done by reducing both the total number of electrons in the supercell and the background positive charge by one electron in the self-consistent electronic structure calculations. The optical transitions between the occupied and excited states of the: F and F+ centers are also investigated and found to be anisotropic in agreement with optical data.

Calculation of the band structure of semiconductor quantum wells using scattering matrices

The transfer-matrix method widely used in the calculation of the band structure of semiconductor quantum wells is found to have limitations due to its intrinsic numerical instability. It is pointed out that the numerical instability arises from free-propagating transfer matrices. A new scattering-matrix method is developed for the multiple-band Kane model within the envelope-function approximation. Compared with the transfer-matrix method, the proposed algorithm is found to be more efficient and stable. A four-band Kane model is used to check the validity of the method and the results are found to be in good agreement with earlier calculations.

Structure and properties of microporous titanosilicate determined by first-principles calculations

The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques. However, the locations of the alkali atoms in the framework remain elusive and its electronic structure is totally unknown. Based on first-principles local density calculations, the possible locations of the alkali atoms are identified and its electronic structure and bonding fully elucidated. ETS-10 is a semiconductor with a direct band gap of 2.33 eV. The Na atoms are likely to locate inside the seven-member ring pore adjacent to the one-dimensional Ti-O-Ti-O- chain.

First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used.The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Neel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with for the values of U and J that are close to those obtained within the constrained occupation method.The band gap is of the Mott-Hubbard type.

A novel noise optimization technique for inductively degenerated CMOS LNA

This paper proposes a novel noise optimization technique. The technique gives analytical formulae for the noise performance of inductively degenerated CMOS low noise amplifier (LNA) circuits with an ideal gate inductor for a fixed bias voltage and nonideal gate inductor for a fixed power dissipation, respectively, by mathematical analysis and reasonable approximation methods. LNA circuits with required noise figure can be designed effectively and rapidly just by using hand calculations of the proposed formulae. We design a 1.8 GHz LNA in a TSMC 0.25 pan CMOS process. The measured results show a noise figure of 1.6 dB with a forward gain of 14.4 dB at a power consumption of 5 mW, demonstrating that the designed LNA circuits can achieve low noise figure levels at low power dissipation.

Applicatioo of Pade Approximation in Simulating Photonic Crystals

To save finite-difference time-domain(FDTD) computing time, several methods are proposed to convert the time domain FDTD output into frequency domain. The Padé approximation with Baker's algorithm and the program are introduced to simulate photonic crystal structures. For a simple pole system with frequency 160THz and quality factor of 5000,the intensity spectrum obtained by the Padé approximation from a 28-item sequence output is more exact than that obtained by fast Fourier transformation from a 220-item sequence output. The mode frequencies and quality factors are calculated at different wave vectors for the photonic crystal slab from a much shorter FDTD output than that required by the FFT method,and then the band diagrams are obatined. In addition,mode frequencies and Q-factors are calculated for photonic crystal microcavity.