ELECTRONIC AND OPTICAL PROPERTIES OF WURTZITE GaN:——A THEORETICAL APPROACH

The band structures of wurtzite GaN(α-GaN) are studied using the nearest and second-nearest neighbour semi-empirical tight-hinding method in sp³ s^* model. The calculated direct fundamental gap of α-GaN is 3.45 eV, which is in good agreement with the experimental data. The density of states and the imaginary pert of dielectric function (ε₂ (ω)) are evaluated to he in the regions - 10.0 - 12 eV and (1.0 - 10.0 eV, respectively. There are mainly three peaks at 6,4, 7,5, 8.4 eV, dominating the ε₂(ω) spectrum. The two components of the ε₂(ω) (i. e. ε_2xy(ω) and ε_2z(ω) ) are also calculated; and the real prat of dielectric function, reflectivity, absorption coefficient, and refractive index are all studied.     

ELECTRONIC AND OPTICAL PROPERTIES OF STRAINED WURTZITE GaN

Band structures of wurtzite GaN (α-GaN) under strains in the region -5%—5% are calculated in a tight-binding framework. The empirical scaling rule has been used for considering the effects of hydroatatic strains. The scaling indexes are determined by fitting the deformation-potential constants with other theoretical values. The band gap at Γ point increases with the absolute value of strains. GaN turns to be of indirect band gap when strains reach 5 %. The density of states and the imaginary part of dialectic function (ε₂(ω)) are studied. Both the shape and energy position of the highest peak in the ε₂(ω) spectrum successively change with the strains. The real part of dielectric/unction, refractive index and the effects of the strains on them are also shown.     

ELLIPSOMETRIC SPECTRA OF CONDUCTING POLYANILINE

We report the ellipsometric spectrum studies on a new kind of conducting polymers, polyaniline. In the UV-visible range (1.4-4.8eV photon energy region) the absorption coef-ficient, the complex dielectric function and the refractive index of polyaniline as functions of photon energy are obtained. The spectra of nonconducting and fully conducting polyaniline have been analyzed and discussed. The experimental results show that the emeraldine base form of polyaniline has a large energy gap (E_g～3.6eV) and its absorption spectrum shows a broad exciton absorption peak centered at 2 eV. The absorption spectrum of emeraldine salt after protonation have four absorption peaks centered at 1.5, 1.83, 3.0 and 3.88eV. We also investigated the spectrum evolution of the samples from nonconducting (σ<10^-9Ω^-1·cm^-1) to conducting (σ≈10⁺¹Ω^-1·cm^-1) states, and give the dielectric function and the refractive index of the samples.     

PuO分子X5Σ-态的势能函数及热力学 函数的量子力学计算

The potential energy function for ground state X⁵Σ^- of the PuO molecule was worked out by the quadratic configuration interaction of single and double substitution method, based on the approximation of relativistic effective core potential for Pu atom and all-electron 6-311G^ basis set for O atom. The calculated results for R_e,D_e,B_e,α_e,ω_e and ω_eχ_e are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm^-1,respectively.In addition,the thermodynamic functions ΔH⁰,ΔS⁰,ΔG⁰ and C_p of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol,96.16J/mol^.K,-147.55kJ/mol,and 31.5656J/mol^.K,respectively. All these results are in good agreement with the experimental data.     

Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2

Full potential linearized augmented plane wave （FPLAPW） method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anlsotropy in the imaginary part ε2（w） and real part εl（w） of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imagnary part of the dielectric function.     

INTERSUBBAND OPTICAL ABSORPTION IN SEMICONDUCTOR SUPERLATTICES WITH COMPLEX BASES

The third-order nonlinear intersubband optical absorption coefficient within the con-duction band of semiconductor superlattices with complex bases have been calculated using the density matrix formalism including intrasubband and intersubband relaxation. The sub-band dipole moments z_ij(k) and z_ii(k) are first studied in superlattices with complex bases including a general coupled-well basis and a general step-well basis. The results show that z_ij(k) and z_ii(k) are complicated functions of and strongly depends on the well parameters. The intersubband transition optical absorption coefficient α(ω,I) is further studied. The numerical illustrations are also given.     

Electromechanical-induced antiferroelectricben ferroelectric phase transition in PbLa(Zr,Sn,Ti)O3 ceramic

Antiferroelectric—ferroelectric (AFE—FE) phase transition in ceramic Pb_0.97La_0.02(Zr_0.75Sn_0.136Ti_0.114)O₃ (PLZST) was studied by dielectric spectroscopy as functions of frequency (10²—10⁵ Hz) and pressure (0—500 MPa) under a DC electric field. The hydrostatic pressure-dependent remnant polarization and dielectric constant were measured. The results show that remnant polarization of the metastable rhombohedral ferroelectric PLZST poled ceramic decreases sharply and depoles completely at phase transition under hydrostatic pressure. The dielectric constant undergoes an abrupt jump twice during a load and unload cycle under an electric field. The two abrupt jumps correspond to two phase transitions, FE—AFE and AFE—FE.     

FIRST-PRINCIPLE SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SHORT-PERIOD (GaAs)m(AlAs)n SUPERLATT1CES

With the local density approximation, the band structares of the short-period (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)₁(AlAs)₁ superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)₂(AlAs)₁ superlattice is a direct semiconductor and the lowest conduction band state is at point Γ. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.     

EMISSION AND MASS SPECTRAL ANALYSES OF LASER ABLATED AlN PLUMES

The emission spectrum of the ³Π_i-³Π_i (0－0) AlN band and some N⁺ and N emission lines have been studied in the visible region for the laser ablated plumes. The Stark-shift and Stark broadening were observed. The component species in the ablated plumes were analyzed by time of flight mass spectroscopy. The electron density and the temperature were calculated from the Stark-shift and Stark broadening of N(²D) emission line. The densities of AlN⁺, Al⁺, N⁺, AlN, N and Al were estimated by the mass spectra and the Saha equation.     

LINEAR AND NONLINEAR INTERSUBBAND OPTICAL PROPERTIES IN A STEP QUANTUM WELL WITH AN APPLIED ELECTRIC FIELD

Within the framework of the effective-mass envelope-function theory , the field-dependent intersubband optical properties of a Al_0.4Ga_0.6As/Al_0.2Ga_0.8As/GaAs step quantum well are investigated theoretic ally based on the periodic boundary condition. A very large Stark shift occurs when the lowest subband electron remains confined to the small well while the hig her subband electron confined to the big well. The optical nonlinearity in a step well due to resonant intersubband transition(ISBT) is analyzed using a density matrix approach. The second-harmonic generation coefficient χ⁽²⁾_2ω and nonlinear optical rectification χ⁽²⁾₀ have also been investigated theoretically. The results show that the ISBT in a step well can generate very large second order optical nonlinearities,χ⁽²⁾₀ and χ⁽²⁾_2ω can be tuned by the electric field over a wide range.     

Yb-and Er-Doped single crystals of double tungstates NaGd(WO4)2, NaLa(WO4)2, and NaBi(WO4)2 as active media for lasers operating in the 1.0 and 1.5 μm ranges

Ytterbium-and erbium-doped single crystals of scheelite-like double tungstates NaGd(WO₄)₂, NaLa(WO₄)₂, and NaBi(WO₄)₂ and scheelite CaWO₄ have been grown by the Czochralski method. The dopant concentrations in crystals are measured, and the coefficients of dopant distribution are determined to range from 0.45 to 3. The lifetimes of the Er³⁺ states ⁴ I _11/2 and ⁴ I _13/2 and the Yb³⁺ state ²F_5/2 are measured, and the absorption and luminescence spectra of the crystals are studied in the vicinity of 1.0 and 1.5 μm. The data obtained are compared with the corresponding characteristics of other crystals. The possible use of the crystals studied as active media of solid-state lasers operating in the range 1.0 and 1.5 μm is discussed. __________ Translated from Optika i Spektroskopiya, Vol. 92, No. 4, 2002, pp. 657–664. Original Russian Text Copyright ? 2002 by Subbotin, Zharikov, Smirnov.     

Alternating current characterization of nano-Pt(Ⅱ)octaethylporphyrin(PtOEP) thin film as a new organic semiconductor

Alternating current(AC) conductivity and dielectric properties of thermally evaporated Au/Pt OEP/Au thin films are investigated each as a function of temperature(303 K–473 K) and frequency(50 Hz–5 MHz).The frequency dependence of AC conductivity follows the Jonscher universal dynamic law.The AC-activation energies are determined at different frequencies.It is found that the correlated barrier hopping(CBH) model is the dominant conduction mechanism.The variation of the frequency exponent s with temperature is analyzed in terms of the CBH model.Coulombic barrier height Wm,hopping distance Rω,and the density of localized states N(EF) are valued at different frequencies.Dielectric constant ε_1(ω,T) and dielectric loss ε_2(ω,T) are discussed in terms of the dielectric polarization process.The dielectric modulus shows the non-Debye relaxation in the material.The extracted relaxation time by using the imaginary part of modulus(M')is found to follow the Arrhenius law.     

Effects of (LiCe) co-substitution on the structural and electrical properties of CaBi2Nb2O9 ceramics

The piezoelectric, dielectric, and ferroelectric properties of the (LiCe) co-substituted calcium bismuth niobate (CaBi₂Nb₂O₉, CBNO) are investigated. The piezoelectric properties of CBNO ceramics are significantly enhanced and the dielectric loss tanδ decreased. This makes poling using (LiCe) co-substitution easier. The ceramics (where □ represents A-site Ca²⁺ vacancies, possess a pure layered structure phase and no other phases can be found. The Ca_0.88(LiCe)_0.04□_0.04Bi₂Nb₂O₉ ceramics possess optimal piezoelectric properties, with piezoelectric coefficient (d₃₃) and Curie temperature (T_C) found to be 13.3 pC/N and 960 ℃, respectively. The dielectric and piezoelectric properties of the (LiCe) co-substituted CBNO ceramics exhibit very stable temperature behaviours. This demonstrates that the CBNO ceramics are a promising candidate for ultrahigh temperature applications.     

丙烷与O(3P)反应机理和动力学的理论研究

The reaction of C₃H₈+O(³P)→C₃H₇+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Møller-Plesset perturbation method and the single-point energy is computed using the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C₃H₈+O(³P)→i-C₃H₇+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogen-abstraction from propane involving reaction channel competitions is helpful for the under-standing of propane combustion.     

Determination of parameters of the dipole moment of the CO2 molecule

Analytic expressions are obtained for vibrational transition moments of the first, second, and third orders using the eigenfunctions in the second-order perturbation theory. These expressions can be used to solve the inverse electrooptical problem for the ¹²C¹⁶O₂ molecule. The resonance interactions were taken into account by solving secular equations. The mixing coefficients for the eigenfunctions were calculated with an accuracy of 0.1%. The experimental data on purely vibrational transition moments 〈μ〉² used in the solution were obtained by averaging the data available in the literature with the weights that are inversely proportional to the error, resulting in mean-square deviations of (0.1–10)%. Five parameters of the dipole moment of the Σ _u symmetry were calculated using 29 values of the transition moments; five parameters of the π_u symmetry were calculated using 27 values of the transition moments. The accuracy of the solution of the inverse problem is characterized by the quantity Q=[Σ(δμ _i ^(theor) /δμ _i ^(exp) )²/(n-m)]^1/2, where δμ _i ^(theor) is the deviation of calculations from the experiment, δμ _(exp) ⁱ is the experimental error, n is the number of the experimental data used, and m is the number of parameters smaller than unity. __________ Translated from Optika i Spektroskopiya, Vol. 88, No. 5, 2000, pp. pp719–732. Original Russian Text Copyright ? 2000 by Kolomiĭtsova, Lyaptsev, Shchepkin.     

Fine and hyperfine structure of <Emphasis Type="Italic">P</Emphasis>-wave levels in muonic hydrogen

Corrections of order α ⁵ and α ⁶ are calculated for muonic hydrogen in the fine-structure interval ΔE ^fs = E(2P _3/2) − E(2P _1/2) and in the hyperfine structure of the 2P _1/2-and 2P _3/2-wave energy levels. The resulting values of ΔE ^fs = 8352.08 μeV, ΔẼ ^hfs(2P _1/2) = 7819.80 μeV, and ΔẼ ^hfs(2P _3/2) = 3248.03 μeV provide reliable guidelines in performing a comparison with relevant experimental data and in more precisely extracting the experimental value of the (2P–2S) Lamb shift in the muonic-hydrogen atom. Original Russian Text ? A.P. Martynenko, 2008, published in Yadernaya Fizika, 2008, Vol. 71, No. 1, pp. 126–136.     

Ab initio calculation of accurate dissociation energy, potential energy curve and dipole moment function for the A1∑ + state 7LiH molecule

The reasonable dissociation limit of the A¹∑⁺ state $^{7}$LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space for the first time. The whole potential energy curve and the dipole moment function for theA¹∑⁺ state are calculated over a wide internuclear separation range from about 0.1 to 1.4\,nm. The calculated equilibrium geometry and dissociation energy of this potential energy curve are of R_{\e}=0.2487\,nm and D_{\e}=1.064\,eV, respectively. The unusual negative values of the anharmonicity constant and the vibration-rotational coupling constant are of \textit{\omega }_{\e}\textit{\chi }_{\e}=--4.7158cm^{ - 1} and \textit{\alpha }_{\e}=--0.08649cm^{ -1}, respectively. The vertical excitation energy from the ground to the A¹∑⁺ state is calculated and the value is of 3.613\,eV at 0.15875nm (the equilibrium position of the ground state). The highly anomalous shape of this potential energy curve, which is exceptionally flat over a wide radial range around the equilibrium position, is discussed in detail. The harmonic frequency value of 502.47cm¹ about this state is approximately estimated. Careful comparison of the theoretical determinations with those obtained by previous theories about the A¹∑⁺ state dissociation energy clearly shows that the present calculations are much closer to the experiments than previous theories, thus represents an improvement.     

Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH3 molecules

Stretching vibrational band intensities of XH₃ (X=N, Sb) molecules are investigated employing three-dimensional dipole moment surfaces combined with the local mode Hamiltonian model.The dipole moment surfaces of NH₃ and SbH₃ are calculated with the density functional theory and at the correlated MP2 level,respectively. The calculated band intensities are in good agreement with the available experimental data. The contribution to the band intensities from the different terms in the polynomial expansion of the dipole moments of four group V hydrides (NH₃, PH₃,AsH₃ and SbH₃) are discussed. It is concluded that the breakdown of the bond dipole approximation must be considered. The intensity “borrowing” effect due to the wave function mixing among the stretching vibrational states is found to be less significant for the molecules that reach the local mode limit.     

FORMATION AND MAGNETIC PROPERTIES OF A NOVEL Gd3(Fe,Ti)29Ny NITRIDE

The novel Gd₃(Fe_0.978Ti_0.022)₂₉ compounds and their nitride have been synthesized. The X-ray diffraction patterns of the Gd₃(Fe,Ti)₂₉N_y and its parent compounds were indexed in the Nd₃(Fe,Ti)₂₉-type structure with a monoclinic symmetry and space group P2₁/c, Both the nitride and the parent compounds exhibit ferrimagnetlc coupling. Nitrogenatio led to an increase in Curie temperature and saturation magnetization. The Curie temperatures are 517K for the parent and 765K for the nitride. The saturation magnetizations σ_s at 4.2K are 101.9A·m²/kg for the parent and 128A·m²/kg for the nitride. Both the nitride and parent exhibit a planar anisotropy. Nitrogenation led to a decrease of the contribution of Fe-sublattice to planar anisotropy. The anisotropy fields at 4.2K are 9.8T for the parent and 6.5 T for the nitride.     

LOW-TEMPERATURE LOW-FREQUENCY DIELECTRIC RELAXATIONS IN VDF(81)/TeFE(19) COPOLYMERS

The complex dielectric constants of ferroelectric copolymers VDF(81)/TeFE(19) with dif-ferent crystallinities have been measured over the range of-120- +40℃ and 10^-2-10^-4 Hz, using an improved dielectric relaxation spectrometer. The low-temperature processes of di-electric relaxation show that the frequency spectra of copolymers below room temperature consist of two parts: a low-frequency component which accords with a WLF equation and is ascribed to the micro-Brownian motions of frozen-in segments in the noncrystalline regions, and a high-frequency component which follows an Arrhenius rule and is designated as the local motions of small-scale segments in the crystalline and/or noncrystalline regions. The calculated results indicate that T_g of copolymers is -52℃ and the activation energy of local relaxation is 37.7 kJ/mol.