A-15超导化合物的d带相对移动模型

本文考虑了A₃B型A-15结构晶体场的特点,根据对势模型,求出A原子各d电子子能级间相对移动量△E_⊥,进而在LCAO方法基础上,提出了改进的RCA能带模型。并据此得到V₃B系化合物超导临界温度对△E_⊥的关系,理论曲线与实验数据大致相符。 关键词：     

高温超导材料YBa2Cu3O7-δ在可见光区的电场调制光反射光谱

本文报道了用调制光谱手段对YBa₂Cu₃O_7-δ化合物所进行的光学测量和研究。从对可见光区调制光谱结构的分析和讨论表明调制光谱可以用于研究超导体化合物的电子态结构。从而提出了又一种研究高温超导材料光学特性的新的测试手段。 关键词：     

Electronic and optical properties of ceramic Sc2O3 and Y2O3: Compton spectroscopy and first principles calculations

We present the first-ever experimental Compton profiles (CPs) of Sc₂O₃ and Y₂O₃ using 740 GBq ¹³⁷Cs Compton spectrometer. The experimental momentum densities have been compared with the theoretical CPs computed using linear combination of atomic orbitals (LCAO) within density functional theory (DFT). Further, the energy bands, density of states (DOS) and Mulliken's population (MP) data have been calculated using LCAO method with different exchange and correlation approximations. In addition, the energy bands, DOS, valence charge density (VCD), dielectric function, absorption coefficient and refractive index have also been computed using full potential linearized augmented plane wave (FP-LAPW) method with revised functional of Perdew–Becke–Ernzerhof for solids (PBEsol) and modified Becke Johnson (mBJ) approximations. Both the ab-initio calculations predict wide band gaps in Sc₂O₃ and Y₂O₃. The band gaps deduced from FP-LAPW (with mBJ) are found to be close to available experimental data. The VCD and MP data show more ionic character of Sc₂O₃ than Y₂O₃. The ceramic properties of both the sesquioxides are explained in terms of their electronic and optical properties.     

Electronic band structure of KTaO3

Calculations are presented for the electronic band structure of the perovskite-type crystal KTaO₃. The results are obtained using the LCAO method in a modified form. On comparison with experimental data good agreement was found after a reassignment of one transition.     

Polarization anisotropy in room temperature contactless electroreflectance spectrum of self-organized lateral compositional superlattices

We report the results of room temperature contactless electroreflectance measurements on (GaP)₂(InP)₂superlattices grown on GaAs (001) substrates which show lateral composition modulation along the [110] direction in the (001) plane. The strong polarization anisotropy of some features in the spectrum has been explained by identifying them as arising from transitions in the lateral superlattice formed due to the composition modulation. The measured optical transition energies are considerably lower than theoretical estimates based on the random alloy model, suggesting the need for a better model to describe the electronic band structure of this system.     

Band structure of GaxIn1−xP alloys

An example of a systematic study of band structrue of alloys by electroreflectance technique is presented. Preliminary experimental analysis of lineshape convinced us of the good fitting of the three points method at room temperature. Electroreflectance spectra were measured at room temperature in the whole range of composition. The variations of E₀, E₁, E'₀, E₂ energies with composition are reported and compared with results of band structure calculation by the dielectric two bands method including the effect of disorder. The Γ-X crossover point is accurately determined. Inversely, electroreflectance technique is shown to be an interesting method for determining the composition of the alloys and to control macroscopic homogeneity.     

Energy band structure and modulation spectra of A2B4C25 semiconductors

The results of the energy band structure calculations of A²B⁴C₂⁵ compounds are reviewed, and the differences in the energy spectra passing from A³B⁵ semiconductors to their closest ternary analogs are described. The origin of the lowest conduction band minima of A²B⁴C₂⁵ compounds was determined from the slopes of the fundamental absorption edge and the pressure coefficients of the energy gap. The investigations of the valence band structure from electroreflectance (ER), thermoreflectance (TR) and wavelength modulated absorption (WMA) spectra are reviewed. In the higher energy region the ER and TR spectra of A²B⁴C₂⁵ compounds were found to be more complicated in comparison with those of their binary analogs. A model of an assignment of the structures in optical spectra of A²B⁴C₂⁵ compounds is discussed.     

Electroreflectance from flatband

One strategy for achieving quantitative electroreflectance, electroreflectance from flatband, is reviewed. In flatband electroreflectance, major emphasis is placed on determining the conditions for zero space charge, flatband. Modulations are then done from this condition to large depletion or accumulation band bending. An electrolyte technique is employed that enables the attainment of relatively uniform field strength across the light penetration depth. Results obtained by this experimental approach applied to Ge and GaAs are discussed. At the direct edge in these materials an interference between light and heavy hole contributions to E₀ is observed. Both one electron and exciton theories are shown to have enough flexibility to fit the direct edge lineshapes; however, neither theory yields completely consistent parameters. The E₁, E₁+ Δ₁ lineshapes are shown to fit a two-dimensional critical point theory. Modulations of highly doped n type Ge and GaAs into accumulation produce lineshapes dissimilar to the usual Franz-Keldysh and can be explained by band-filling effects.     

Electronic structure of binary zirconium compounds: Cluster calculations using different molecular orbital methods

Cluster calculations of the electronic structure and charge distribution in the refractory compounds ZrX(X = C, N, O) and ZrO₂ have been performed using different molecular orbital methods; a semiempirical LCAO model based on the Mulliken-Wolfsberg-Helmholz approximation, and the Hartree-Fock-Slater model in both the Discrete Variational X_α and Multiple Scattering X_α versions. The main features of chemical bonding are discussed and illustrated by contour level diagrams of some bonding molecular orbitais of the valence band. Finally, the results are compared with X-ray emission and X-ray photoelectron spectra, and also with band structure calculations.     

Electroreflectance observation of localized and itinerant electron states in NiO

We have observed electroreflectance spectra in NiO at 6 eV which we believe represent transitions from the oxygen 2_p derived valence band to the nickel 4s derived conduction band. We also observe the spectrum seen earlier by McNatt near 4 eV but interpret it differently in terms of transitions from the localized 3d⁸ state to the 4s band. These interpretations are consistent with the recent model of Adler and Feinleib.     

Electronic and structural properties of ZnxCd1−xSySe1−y alloys lattice matched to GaAs and InP: An EPM study

The electronic, optical and structural properties of Zn_xCd_1−xS_ySe_1−y quaternary alloys lattice matched to GaAs and InP are studied. The electronic band structure and density of states are computed using empirical pseudopotential method. The disorder effects are included via modified virtual crystal approximation. The bandgap computed from band structures are utilized to evaluate refractive indices, dielectric constants and ionicity factors for the alloys. Among structural properties elastic constants and bulk moduli are computed by combining the EPM with Harrison bond orbital model. All possible semiconductors from the ZnCdSSe system are found to have direct bandgap. The lattice matched alloys have larger band gap and more ionic character than the lattice matched compounds.     

Electronic structure of TiH2

The electronic structure of TiH₂ has been studied using the augmented-plane-wave method and the LCAO interpolation. The density of states and its orbital components show that the conduction band is Ti d-like and that the valence band is largely derived from the hydrogen orbitals with small Ti 3d hybridization. The electronic charges on the hydrogen atom are ～ 1.5 as compared to 1.6–1.7 of the rare-earth metal hydrides.     

Effects of metal ion on the water structure studied by the Raman O?H stretching spectrum

Raman spectra in the O H stretching region of aqueous salt solutions were measured and compared, and the effects of metal ions on water structure deduced. The effects of alkali ions, alkaline ions or the first‐row transition metals on water structure were found to be similar. Differences of metal ionic effects on water structure exist among Na⁺, Mg²⁺ and Al³⁺, and between Ca²⁺ and Mn²⁺ and Al³⁺ and Fe³⁺. The factors that influence the metal ionic effects on the water structure are the ionic charge, the outmost electronic structure and ionic size, the ionic charge being the most important. With a five‐component Gaussian deconvolution of the Raman spectra of the aqueous solutions of NaCl, MgCl₂, AlCl₃ and FeCl₃ with concentrations of 0 to ∼1mol/l, the ionic effects were found to be similar on the bands at 3233, 3393, 3511 and 3628 cm⁻¹, but different on the band at 3051 cm⁻¹. With increasing polarization of the metal ion, the band at 3051 cm⁻¹, due to strong hydrogen bonding, increases. Copyright © 2009 John Wiley & Sons, Ltd.     

AB initio energy band structure of polysulfur nitride, (SN)x

All electron energy band structure is reported for an infinite one-dimensional model of polysulfur nitride, (SN)_x, using the ab initio LCAO Hartree-Fock method. The calculated values of the effective mass and density of states at the Fermi level are ?0.72 m_e and 0.06 states/(eV spin molecule), respectively. An appreciable amount of charge transfer (0.30 e) from sulfur to nitrogen was obtained. Finally, comparison is made with the results of a semi-empirical version of the same method.     

Energy band structure of I–III–VI2 semiconductors

We review recent studies of the energy band structure of I-III-VI₂ semiconductors. The structure of the uppermost valence bands of a I-III-VI₂ compound is profoundly influenced by the proximity of noble metal d levels in the valence band. The direct energy gaps observed in I-III-VI₂ compounds are low relative to the energy gaps in the II–VI analogs by amounts up to 1.6eV, and the spin-orbit splittings observed in the ternaries are low relative to the values observed in the binary analogs, owing to a partial cancellation of the positive spin-orbit parameter for p levels and the negative spin-orbit parameter for d levels. The presence of the noble metal d levels in the valence band has been confirmed directly by the observation of electroreflectance structure due to transitions from the d levels themselves to the lowest conduction band minimum.     

一个新的Si{001}2×1表面原子结构模型

本文提出了一个由低能电子衍射能带理论计算所确定的Si{001}2×1表面新的原子结构模型。新结构模型包括二聚键长l_d=2.387?,表面三个原子层间距d₁=0.50±0.01?,d₂=0.96±0.01?,d₃=1.17±0.01?和二聚原子的两个反对称移动。     

An icosahedral quasicrystalline model for amorphous semiconductors

In the first article of this series an icosahedral quasicrystal with a tetracoordinated decoration of atoms was introduced as a model for amorphous semiconductors. The electronic structure is one of its most interesting features. Based upon a LCAO tight binding scheme with five orbitals sp³s* per atom the electronic density of states (DOS) is calculated by use of the recursion method. Various effects of the specific geometry on the DOS are investigated, including the topology of the tetracoordinated network, the corresponding dihedral angles, bond angles, bond lengths, and dangling bonds. These geometrical parameters are treated separately and therefore reveal their distinct influences on the DOS. The resulting effects are discussed regarding the DOS as a whole, while details are provided about variations of the outer band edges, shifts of maxima and first moments of uppermost valence band and lowest conduction band, and — most important — changes in the central gap. The properties of single wave functions are subject of the third article in this series.     

Reflectance modulation in HgTe

Three kinds of modulation techniques, electroreflectance, thermoreflectance and piezo-reflectance are employed to determine energy band parameters in HgTe in the range of photon energy 0.5 to 4 eV. The value of the spin-orbit splitting Δ₀ is determined to be 1.08 ± 0.02 eV from the measurement of electroreflectance with the use of the electrolyte technique and is assigned with the help of electroreflectance measurement on Cd_xHg_1?xTe alloys. In thermoreflectance and piezoreflectance near E₁, various information is obtained, such as broadening parameters, the energy gaps, the location of the transition edge and the ratios of deformation potential constants D₁⁵/D₁¹ = ? 1.4 ± 0.5 and D₃⁵/D₃³= 2.3 ± 0.8 at room temperature.