Dissociation energy of the ground states of SrO,SnCl, NaH,and RbH from the true potential energy curves

The RKRV turning points for the ground states of SrO, SnCl, NaH, and RbH have been calculated. The dissociation energies of the ground states have been obtained by curve fitting using an empirical potential function with the RKRV potential energy curves. The estimated values of the dissociation energies are 4.72±0.11, 2.9±0.13, 2.36±0.08, and 2.14±0.07 for SrO, SnCl, NaH, and RbH, respectively.     

Dissociation energy for the ground state of AlO from true potential energy curve

The true potential energy curve for the ground state of AlO has been extended up to the observed vibrational levels v = 22 using revised vibrational constants. The dissociation energy for the ground state of AlO has been estimated to be 4.15 ± 0.05 eV by the method of curve fitting. The Lippincott potential function has been used for fitting with the RKRV curve.     

A method for predicting the anharmonicity constants ωeχe of halides of sodium

A method is proposed for estimation of the vibrational anharmonicity constants ω_eχ_e of diatomic molecules. The procedure involves fitting of the potential energy curve obtained by the RKRV method with that obtained by using the 5-parameter Hulburt-Hirschfelder potential function. We have predicted values of ω_eχ_e for alkali halides for which accurate data are not available.     

Franck-Condon factors and r-centroids for the RKRV potential (A2IIr → X2Σ+ transition of BeCl)

Turning points of the vibrating BeCl molecule in the A²II_r and X²Σ⁺ electronic states are evaluated using the RKRV potential. The Franck-Condon factors and r-centroids have been computed for the A²II_r → X²Σ⁺ transition using wave functions appropriate to the RKRV potential curve. The results are consistent with the intensity distribution in the vibrational bands for the specified transition. The sequence difference Δ$\text{r}$ remains approximately constant for the r-centroids.     

Dissociation energy of the ground state of the CuH molecule

The dissociation energy of the ground state of the CuH molecule, which is observed in sun spots and in 19 Piscium, has been evaluated by fitting the Hulburt-Hirschfelder function to the RKRV curve. It is shown that the Hulburt-Hirschfelder potential reproduces the true curve more accurately than does the Loppincott function. The D₀ value obtained in the present study is 2.84eV, while the values reported by Herzberg and Beckel et al. are <2.89 and 2.80 ±0.12eV, respectively.     

Design and development of low-cost room temperature electric field poling system for the fabrication of quasi-phase matching devices

Based on density functional theory, we perform first-principles investigations to study the optical properties of the O-, F- and H-terminated SiC nanoribbons with armchair edges (ASiCNRs). By irradiating with an external electromagnetic field, we calculate the dielectric function, reflection spectra, energy loss coefficient and the real part of the conductance. It is demonstrated that the optical constants are sensitive to the low-energy range, different terminal atoms do not make much difference in the shape of the curves of the optical constants for the same-width ASiCNR, and the optical constants of wider nanoribbons usually have higher peaks than that of the narrower ones in low energy range. We hope that our study helps in experimental technology of fabricating high-quality SiC-based nanoscale photoelectric device.     

Lattice dynamics of ZnO

Some phonon dispersion curves in ZnO have been determined by inelastic neutron scattering. Shell model calculations with 10 parameters were fitted to the neutron data, to optical frequencies and to dielectric constants. Good agreement was obtained including some elastic constants which were calculated from the model.     

Lattice vibrational spectrum of diamond

The lattic dynamics of covalent crystals are discussed with reference to known models. The dispersion curves of diamond have been computed on the basis of the shell model of Cochran applicable to covalent crystals. Parameters have been determined using elastic constants and dispersion curves along the Δ and A directions from the neutron spectrometric data of Warren et al. In general there is good agreement between the calculated curves and experiment. The average error is about 4.8%. Although the calculated curves seem to be a definite improvement over the curves calculated by Smith there appears to be a certain discrepancy between theory and experiment. Plausible causes of this discrepancy are pointed out.     

Co3Ti和CoTi的电子结构及结合能

利用紧束缚线性ｍｕｆｉｎ-ｔｉｎ轨道（ＴＢ-ＬＭＴＯ）方法，计算了金属间化合物Ｃｏ₃Ｔｉ和ＣｏＴｉ的电子结构．得到了它们的晶格常量与体弹性模量以及结合能．所得结果与实验及其它理论的结果符合得较好． 关键词：     

Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.     

A Lie theoretic galois theory for the spectral curves of an integrable system: I

In the study of integrable systems of ODE's arising from a Lax pair with a parameter, the constants of the motion occur as spectral curves. The specific curves depend upon the representation of the Lie algebra. In this paper a Galois theory of spectral curves is given that classifies the spectral curves from an integrable system. The spectral curves correspond to conjugacy classes of certain subgroups of the Weyl group for the Lie algebra. The theory is illustrated with the periodic Toda lattice.Partially supported by a Louisiana Education Quality Support Fund grant LEQSF (87-89)-RD-A-8     

Structural and phonon dynamical properties of perovskite manganites: (Tb, Dy, Ho)MnO3

A shell model has been used to study the structure, phonon dynamics and phase coexistence of perovskite manganites RMnO₃ (R=Tb, Dy, Ho). The calculated crystal structure, Raman and IR frequencies and specific heats are found to be in good agreement with the available experimental data. The phonon density of states, elastic constants, elastic stiffness, shear constants and phonon dispersion curves have been computed for these manganites. A zone center imaginary A_u mode is revealed in these phonon dispersion curves, which indicates the occurrence of the metastability of the perovskite phase. The Gibbs free energy values calculated as a function of temperature and pressure for RMnO₃ in the orthorhombic phase, when compared with those of the hexagonal phase, reveal the possibility of coexistence of these two phases in the present multiferroic manganites under ambient conditions.     

Theoretical determination of the K2 electronic structure

A theoretical study of the electronic structure of K₂⁺ is presented. Potential energy curves for the ground and various electronic excited states have been computed in the framework of a model potential method over a wide range of internuclear distances. Spectroscopic constants for the lowest short-range bound states have been determined and they are compared with available experimental and theoretical values. Long-range structures (wells and humps) have been also predicted, some of which being described from a long-range model.     

Phonon dispersion and dielectric behaviour of mixed alkali halide crystal NaCl0.5Br0.5

In the present paper we have calculated the phonon dispersion curves and dielectric constants, their volume derivatives and the Gruneisen parameters of the mixed alkali halide NaCl_0.5Br_0.5, using the extended three body force shell model. The results of dielectric constants, their volume derivatives and Gruneisen parameters are found to agree reasonably well with the experimental values, which establishes the validity of the three body charge transfer parameter. With this concept the phonon dispersion curves are obtained in all the three symmetry directions (q,o,o), (q,q,o) and (q,q,q), which will be of interest for experimental workers, since no experimental values have so far been obtained for phonon frequencies.     

氧化铯薄膜的光学特性和介电常数

正常氧化铯薄膜的光学常数和介电常数随铯杂质含量和入射光波长有关。本文给出实测的三种铯杂质含量较多的氧化铯的折射率n。消光系数k和复介电常数在可见光和近红外范围的曲线,并对这些曲线和散射光及反射光颜色随铯杂质含量的关系作了讨论。 关键词：     

Pseudopotential theory of effective interaction in simple metal

The second order pseudopotential theory suggests the possibility of a break-up of the total energy of simple metals into a purely volume-dependent part and an effective central pairwise interaction between ions. In the present paper finite contributions for these two parts of the energy have been extracted in a form convenient for calculation. Using the local Heine-Abarenkov model potential, a reliable effective ion-ion interaction is generated and the volume-dependent energy is calculated for Al. The relative contributions of the effective interaction and the volume-dependent energy term to various metallic properties are also calculated. The importance of volume dependence on the effective interaction is also discussed. The interactomic force constants upto eighth neighbour are derived from the effective interaction and it is found that the force constants beyond the third neighbour are negligibly small. This result is also confirmed by the calculation of dispersion curves with force constants obtained from the effective interaction upto the third neighbour which is found to reproduce the results of the full pseudopotential calculations. The force constants obtained are also used to study some finite temperature properties of Al in the quasi-harmonic approximation and the limitations of the theory are pointed out.     

Lattice dynamical study of body-centred tetragonal indium

The phonon dispersion curves, phonon frequency distribution function as well as the lattice specific heat of body-centred tetragonal indium have been deduced using a lattice dynamical model which includes central, angular and volume forces. Six elastic constants, four zone boundary frequencies and an equilibrium condition were used in the evaluation of the force constants. It is shown that this model is elastically consistent and satisfies the symmetry requirements of the lattice, the phonon frequencies of indium deduced from it are in very good agreement with the experimental values of Reichardt and Smith and the theoretical values of Garrett and Swihart, and theθ _D values compare well with the experimental values over a wide temperature range. The apparent discrepancies in the phonon dispersion curves and theθ _D-T curves obtained from deficient models, importance of umklapp processes and the significance of angular forces in the lattice dynamical models are discussed.     

Normal modes of vibrations in CuBr

Phonon dispersion curves of CuBr have been measured at room temperature in the [001], [110] and [111] directions using inelastic neutron scattering. The results are interpreted in terms of a rigid ion model. Estimations are given for elastic constants.     

Structural,electronic and vibrational properties of ordered intermetallic alloys CoZ (Z = Al,Be, Sc and Zr) from first-principles total-energy calculations

Self-consistent band calculations on four intermetallic compounds of the CsCl structure are presented. The calculations were performed employing the self-consistent ultrasoft pseudopotential method based on the density functional theory, within the local density approximation and the generalized gradient approximation. The calculations predicted that the equilibrium lattice constants are in excellent agreement with the experiment for CoAl and are 1% smaller than experimental values for CoBe, CoSc and CoZr, respectively. In the present study, ordered CoAl do not show any magnetic moment, whereas the other three compounds have moderate magnetic moments of about 0.2 and 0.7 Bohr magnetons (μ_B ) per atom. The elastic constants are calculated using two approaches, the energy-strain method and the use of phonon dispersion curves. The values obtained from the two methods are in reasonable agreement for the studied intermetallic compounds CoZ (Z?=?Al, Be, Sc and Zr). The brittleness and ductility properties of CoZ (Z?=?Al, Be, Sc and Zr) are determined by Poisson’s ratio σ criterion and Pugh’s criterion. The calculated elastic constants satisfy the mechanical stability criterion and the ductility of CoZr and CoSc is predicted by Pugh’s criterion. The band structure and density of states, and phonon dispersion curves have been obtained and compared with the available experimental results as well as with existing theoretical calculations. We studied and discussed the position of Fermi level for the selected four intermetallic compounds.     

Ab initio study of spectroscopic properties of the calcium hydride molecular ion

In the present work, all adiabatic potential energy curves, spectroscopic constants and dipole moments of CaH⁺ molecular ion dissociating below the ionic limit Ca²⁺H⁻ are presented. These curves are determined by an ab initio approach involving a non-empirical pseudo-potential for the Ca core, core-valence correlation accounted in operator form with two types of core polarization potentials (CPP) and full valence Configuration Interaction. The molecule is thus treated as a two-electron system. The potential energy curves and the spectroscopic constants are presented. In addition, the permanent and transition dipole moments are calculated for most of the states and reveal the underlying ionic states. A rather good agreement with the available theoretical works in the literature is obtained for the spectroscopic constants of the lowest states of the CaH⁺ molecule.