First-principle study of native defects in CuScO2 and CuYO2

This paper studies the electronic structure and native defects intransparent conducting oxides CuScO2 and CuYO2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO2 (M = Sc, Y) is impossible to shown-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO2 and CuYO2. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

First-principle study of extrinsic defects in CuScO2 and CuYO2

Using first-principles methods, we studied the extrinsic defects doping in transparent conducting oxides CuMO2 (M=Sc, Y). We chose Be, Mg, Ca, Si, Ge, Sn as extrinsic defects to substitute for M and Cu atoms. By systematically calculating the impurity formation energy and transition energy level, we find that Be-Cu is the most prominent extrinsic donor and Ca-M is the prominent extrinsic acceptor. In addition, we find that Mg atom substituting for Sc is the most prominent extrinsic acceptor in CuSCO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials through extrinsic doping in CuMO2 (M=SC, y). (C) 2008 Elsevier B.V. All rights reserved.

First principle study of Mg, Si and Mn co-doped GaN

Calculations of electronic structures and optical properties of Mg (or Si) and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential (PWP) based on density functional theory - The spin polarized impurity bands of deep energy levels were found for both systems. They are half metallic and suitable for spin injectors. Compared with GaN Mn, GaN Mn-Mg exhibits a significant increase in T-C 1 while the 1.3 eV absorption peak in GaN Mn disappears due to addition of Mg. In addition, a strong absorption peak due to T-4(1) (F) -> T-4(2) (F) transition of Mn4+ were observed near 1.1 eV. Nevertheless, GaN Mn-Si failed to show increase of T-C, and the absorption peak was not observed at the low energy side.

Compatibility relationship among reaction equilibria, equivalence principle of reaction approaches, and silicon contamination in semiconductors

This paper discovers some shortcomings in the algorithm for the incorporation of Si into GaAs in the GaAs VPE process. These faults arise from neglecting a link, the compatibility relationship, in chemical thermodynamics. The meaning of said relationship is as follows: In an equilibrium complex system, each species can only contribute one and the same quantity (its equilibrium quantity) to the different equilibria of the various reactions involving it; yet even under this restriction, every equilibrium constant is satisfied, and all the reaction equilibria coexist compatibly in the system. Only by adding the relationship can the equilibrium theory for the complex system be complete. This paper also tells its position in chemical thermodynamics. Such a compatibility concept directly leads to an equivalence principle: In a complex system, a certain species can usually be simultaneously formed by many chemical reactions; when the system has reached equilibrium under fixed environmental conditions, the equilibrium quantity of said species calculated according to each chemical equation of these reactions will be equal and the various reaction approaches will be equivalent, provided that for all the reactants and all the other products of these reactions their equilibrium quantities in the system are respectively taken as corresponding knowns for the calculations, which is extremely useful for seeking a functional relation among the species' equilibrium quantities in a system (Si contamination is one of the examples). Under the guidance of those arguments, the various schools' algorithms for the Si contamination can be uniformized and simplified, and the contamination quantity relation between Si and O, two very important impurities, is found.

Principle and analysis of the moving-optical-wedge interferometer

A new type of interferometer, the moving-optical-wedge interferometer, is presented, and its principle and properties are studied. The novel interferometer consists of one beam splitter, two flat fixed mirrors, two fixed compensating plates, one fixed optical wedge, and one moving optical wedge. The optical path difference (OPD) as a function of the displacement of the moving optical wedge from the zero path difference position is accomplished by the straight reciprocating motion of the moving optical wedge. A large physical shift of the moving optical wedge corresponds to a very short OPD value of the new interferometer if the values of the wedge angle and the refractive index of the two optical wedges are given properly. The new interferometer is not so sensitive to the velocity variation of the moving optical wedge and the mechanical disturbances compared with the Michelson interferometer, and it is very applicable to low-spectral-resolution application for any wavenumber region from the far infrared down to the ultraviolet. (C) 2008 Optical Society of America.

Principle of the moving-mirror-pair interferometer and the tilt tolerance of the double moving mirror

A novel type of interferometer, the moving-mirror-pair interferometer, is presented, and its principle and properties are studied. The new interferometer is built with three flat mirrors, which include two flat moving mirrors fixed as a single moving part by a rigid structure and one flat fixed mirror. The optical path difference (OPD) is obtained by the straight reciprocating motion of the double moving mirror, and the OPD value is four times the physical shift value of the double moving mirror. The tilt tolerance of the double moving mirror of the novel interferometer is systematically analyzed by means of modulation depth and phase error. Where the square aperture is concerned, the formulas of the tilt tolerance were derived. Due to the novel interferometer's large OPD value and low cost, it is very applicable to the high-spectral-resolution Fourier-transform spectrometers for any wavenumber region from the far infrared to the ultraviolet. (C) 2008 Optical Society of America.

THE MODULATION PRINCIPLE OF VACUUM ON THE SUPERCONDUCTIVITY OF YBCO

By neutron diffraction and other experiments, we have found that oxygen ions in YBCO can diffuse out of the sample in vacuo at room and low temperature, while the T(c) decreases greatly. We have also found that if the vacuum-deoxidation process lasts for several days there will be a damping oscillation of T(c) with time (t), and higher vacuum corresponds to a greater amplitude and a shorter period. We tentatively think that T(c) should satisfy the following function: T(c0) is-proportional-to T(c)e(-betat)cos (omegat + phi); it may be due to the diffusion of oxygen and the saturation of the valence state.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SI AND GAAS

We have applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Good agreements of the calculated excitation energies and fundamental energy gaps with the experimental band structures were achieved. We obtained the calculated fundamental gaps of Si and GaAs to be 1.22 and 1.42 eV in comparison to the experimental values of 1.17 and 1.52 eV, respectively. Ab initio pseudopotential method has been used to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SEMICONDUCTORS

We successfully applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Ab initio pseudopotential method was adopted to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies. To evaluate dynamical effects of screened interaction, GPP model was utilized to extend dieletric matrix elements from static results to finite frequencies. We give a full account of the theoretical background and the technical details for the first principle pseudopotential calculations of quasiparticle energies in semiconductors and insulators. Careful analyses are given for the effective and accurate evaluations of dielectric matrix elements and quasiparticle self-energies by using the symmetry properties of basis wavefunctions and eigenenergies. Good agreements between the calculated excitation energies and fundamental energy gaps and the experimental band structures were achieved.

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.