Correlation between core level chemical shifts obtained by ultrasoft x-ray emission and ESCA

High resolution C:K X-ray emission spectra have been recorded from six molecules in the gas phase. The spectra are interpreted by comparing the relative X-ray energies with the vertical ionization energies of the valence orbitals and comparing the intensities predicted by the C 2p populations from CNDO calculations with the measured intensities. The obtained C 1s binding energy shifts are found to be in excellent agreement with shifts measured with ESCA.     

Correlation between core level chemical shifts obtained by ultrasoft X-ray emission and ESCA

High resolution C:K X-ray emission spectra have been recorded from six molecules in the gas phase. The spectra are interpreted by comparing the relative X-ray energies with the vertical ionization energies of the valence orbitals and comparing the intensities predicted by the C 2p populations from CNDO calculations with the measured intensities. The obtained C 1s binding energy shifts are found to be in excellent agreement with shifts measured with ESCA.     

Structural phase transitions in crystals with coupled softening modes

Structural phase transitions in crystals with more than one softening phonon mode are investigated in mean field theory. It is found that, for negative coupling energies between two modes, the critical temperature of each mode increases. For large coupling, both modes become soft at the same temperature and the phase transition becomes of first order. For positive coupling energies, the critical temperatures rapidly go to zero but not for the same value of coupling. A phase diagram is given and a possible application to alkali-TCNQ salts is discussed.     

A simple model to predict long-range atomic ordering temperatures in Cu-based shape memory alloys

The order–disorder and order–order phase transition temperatures in the austenitic phase of Cu-based shape memory alloys were used to obtain a set of first- and second-neighbour pair interchange energies. To this end, a mean field model was postulated. Then, the applicability to different alloys of this simple model was analysed. It was found that a good agreement with the experimental phase diagram is obtained for Cu–Zn–Al, Cu–Al–Ni and Cu–Al–Be alloys using composition-independent parameters. It was also found that for Cu–Al–Mn alloys, composition-dependent pair interchange energies need to be employed.     

Structural, electronic and optical properties of high pressure stable phases of ZnTe

We have performed full potential linear augmented plane wave calculations to investigate the pressure induced phase transition in ZnTe. Total energies of three phases (zinc-blende, cinnabar and Cmcm) are calculated using density functional theory formalism under generalized gradient approximation and Engel-Vosko generalized gradient approximation for the exchange correlation potential approximation. The pressure stability corresponding to zinc-blende, cinnabar and Cmcm phases of ZnTe are computed. We find that cinnabar phase could be formed as a metastable phase by releasing pressure from the high pressure Cmcm phase. The obtained structural, electronic and optical results are compared with previous calculations and available experimental data. Overall good agreement is found.     

Electron characteristic loss spectra of molybdenum dichalcogenides

The complete sets of the fundamental optical functions of molybdenum dichalcogenides have been considered for the first time. The energies of their bulk and surface plasmons of two types are determined. It is found that the energies of long-wavelength plasmons correlate with the energies of the deep minima in the reflectivity and ?₂ E ² spectra and the maxima in the reflectivity phase spectra.     

On the thickness of domain walls in ferroelectrics and ferroelastics

Ferroelastic and ferroelectric domain walls are commonly described by wall profiles of the tanh(x/w)-type. We argue that this profile is still a good approximation if higher-order gradient energies are considered. Such energies are relevant for phase transitions close to structural incommensurations and also for phase transitions with dominant elastic interactions. Their effect on the wall profile is to influence the effective wall thickness. Positive gradient energies tend to widen domain walls beyond the values predicted in classic Landau-Ginzburg theory.     

Renormalization of optical excitations in molecules near a metal surface

The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation. The energy of the charge-transfer excitations obtained for the gas phase complexes are found to be around 10% lower than the experimental values. When the molecules are placed outside the surface, the enhanced screening from the metal reduces the exciton binding energies by several eVs and the transition energies by up to 1 eV depending on the size of the transition-generated dipole. As a striking consequence we find that close to the metal surface the optical gap of benzene can exceed its quasiparticle gap. A classical image charge model for the screened Coulomb interaction can account for all these effects which, on the other hand, are completely missed by standard time-dependent density functional theory.     

Ab initio calculation of the phase stability,mechanical properties and electronic structure of ZrCr2 Laves phase compounds

Ab initio calculations have been used to investigate the phase stability, mechanical properties and electronic structure of ZrCr₂ Laves phase compounds, based on the method of augmented plane waves plus local orbitals with the generalized gradient approximation. The calculated lattice constants for the C15, C36 and C14 structures are in good agreement with experimental values. The calculation of heats of formation showed that C15 is a ground-state phase, whereas C36 is an intermediate phase and C14 the high-temperature phase. The elastic constants and elastic moduli for the C15 structure were calculated systematically and compared with experiments and previous theoretical calculations. The intrinsic and extrinsic stacking fault energies are found to be 112 and 98?mJ?m^?2, respectively. The equilibrium separations between Schockley are also predicted using the calculated elastic moduli and stacking fault energies. Finally, the calculated electronic structures of these Laves phases are discussed based on these results.     

Relativistic description of single-particle resonances via phase shift analysis

Single-particle resonant states in spherical nuclei are studied by the real stabilization method in coordinate space within the framework of self-consistent relativistic mean field theory. Taking 122Zr as an example, the resonant parameters, including the energies and widths are extracted by fitting energy and phase shift. Good agreement with the previous calculations has been found. The details of single-particle resonant states are analysed.     

Relativistic description of single-particle resonances via phase shift analysis

Single-particle resonant states in spherical nuclei are studied by the real stabilization method in coordinate space within the framework of self-consistent relativistic mean field theory. Taking 122Zr as an example, the resonant parameters, including the energies and widths are extracted by fitting energy and phase shift. Good agreement with the previous calculations has been found. The details of single-particle resonant states are analysed.     

Canonical transformations to action and angle variables and their representation in quantum mechanics II. The coulomb problem

The ambiguities in the classical canonical transformation leading to action and angle variables of the attractive Coulomb Problem (suitably generalized for positive energies) and the phase space structure they entail are analyzed. The ambiguity group is found to be different for positive and negative energies. Nevertheless it continues to be the essential concept for the construction of the quantum mechanical representation of the classical transformation, which we explicitly obtain.     

Magnetic excitations in sinusoidally modulated spin structures

We show by using a simple model that in incommensurate sinusoidally modulated spin structures, such as those found in Er and Tm just below their magnetic ordering temperatures and in the ordered phase of Cr, the magnon modes are broadened due to the spatial fluctuations of the exchange and anisotropy energies.     

Two-dimensional melting of dislocation vector systems

Dislocation vector systems with various dislocation core energies are simulated, and the nature and the mechanism of the melting phase transition there is determined by means of the energy, specific heat, dislocation density, renormalized coupling constant, shear modulus and orientational stiffness constant as well as microscopic configurations of dislocation vectors. For a system with a large core energy the melting transition is found to be continuous, caused by the dislocation unbinding mechanism predicted by Kosterlitz-Thouless and Halperin-Nelson-Young. For a system with a small core energy, grain boundary loops are nucleated in the process of melting and the phase transition turns out to be first order. The latter agrees with most of the computer experiments on atomistic systems.     

Neutron-deuteron scattering in high partial waves

The simple formula is derived for calculating the n + d phase shifts for states with high relative orbital angular momentum. The only parameters appearing in the formula are the deuteron binding energy and the triplet effective range. The formula is tested by comparing it with the results of an exactly solvable model, and it is found to be quite accurate at low energies for L ? 3.     

Low energy position-hydrogen scattering

The positron-hydrogen scattering problem has been investigated using an integral approach at low incident positron energies. The effects of adiabatic and non-adiabatic potentials in both the direct and the rearrangement channels have been considered. The present values of the elastic S-wave phase shifts are found to be in reasonable agreement with the exact results.     

Threshold Collision Energy of the QCD Phase Diagram Tricritical Endpoint

Using the most advanced formulation of the hadron resonance gas model we analyze the two sets of irregularities found at chemical freeze-out of central nuclear-nuclear collisions at the center of mass energies 3.8–4.9 GeV and 7.6–9.2 GeV. In addition to previously reported irregularities at the collision energies 4.9 and 9.2 GeV we found sharp peaks of baryonic charge density. Also we analyze the collision energy dependence of the modified Wroblewski factor and the strangeness suppression factor. Based on the thermostatic properties of the mixed phase of a 1st order phase transition and the ones of the Hagedorn mass spectrum we explain, respectively, the reason of observed chemical equilibration of strangeness at the collision energy 4.9 GeV and above 8.7 GeV. It is argued that the both sets of irregularities possibly evidence for two phase transitions, namely, the 1st order transition at lower energy range and the 2nd order transition at higher one. In combination with a recent analysis of the light nuclei number fluctuations we conclude that the center of mass collision energy range 8.8–9.2 GeV may be in the nearest vicinity of the QCD tricritical endpoint. The properties of the phase existing between two phase transitions are revealed and discussed.     

High pressure behavior of ZrW2O8: Gruneisen parameter and thermal properties

High pressure Raman spectroscopic studies are carried out on negative thermal expansion material ZrW2O8. The system exhibits amorphization at 2.2+/-0.3 GPa via an intermediate orthorhombic phase. In the cubic phase most modes below 50 meV are found to have negative Gruneisen parameter. Using the reported phonon density of states thermal properties are calculated and compared with the reported results. In contrast to the earlier belief, the present results show that modes of energies much higher than 10 meV also contribute substantially to the negative thermal expansion.     

First-principles investigation of the intrinsic defects in Ti3SiC2

First-principles calculations have been carried out to investigate intrinsic defects including vacancies, interstitials, antisite defects, Frenkel and Schottky defects in the 312 MAX phase Ti₃SiC₂. The formation energies of defects are obtained according to the elemental chemical potentials which are determined by the phase stability conditions. The most stable self-interstitials are all found in the hexahedral position surrounded by two Ti(2) and three Si atoms. For the entire elemental chemical potential range considered, our results demonstrated that Si and C related defects, including vacancies, interstitials and Frenkel defects are the most dominant defects. Besides, the present calculations also reveal that the formation energies of C and Si Frenkel defects are much lower than those of all Schottky defects considered. In addition, the calculated profiles of densities of states for the defective Ti₃SiC₂ indicate that these defects should have great influence on its thermal and electrical properties.