arXiv subjects

G. G. N. Angilella

Publications and source records attributed to G. G. N. Angilella.

At least 55 records · Page 3Linked to original sources

arXiv2004

Bond-order correlation energies for small Si-containing molecules compared with ab initio results from low-order Moller-Plesset perturbation theory

The present study of small molecules containing silicon has been motivated by (a) the considerable interest being shown currently in the kinetics and reactivity of such molecules, and (b) the biotechnological potential of silicon-derivate surfaces as substrates in the adsorption of, for instance, amino acids and proteins. Therefore, we have studied by (i) a semi-empirical approach and (ii) an ab initio procedure employing low-order Moller-Plesset perturbation theory, the molecular correlation energies of some neutral closed and open shell silicon-containing molecules in the series SiXnYm. Procedure (i) is shown to have particular merit for the correlation of the ionic members studied in the above series, while the ab initio procedures employed come into their own for neutral species.

physics.chem-ph↗

arXiv2004

A model dielectric response function for metallic nanotube ropes

We propose a model dielectric function for ropes of single-walled nanotubes distributed in a glassy graphite host medium. We study the significance of the bosonic charge excitations arising in interacting quasi-one-dimensional systems in the screening processes. We also pay special attention to the role of the intertube Coulomb interactions. In order to compare with experiments, weak relaxation processes are also considered in the relaxation-time approximation.

cond-mat.str-el↗

arXiv2004

Comment on "Variation of the superconducting transition temperature of hole-doped copper oxides"

We point out the incorrect derivation of the gap equation in X.-J. Chen and H. Q. Lin [Phys. Rev. B 69 (2004) 104518; cond-mat/0306680] within the interlayer tunneling (ILT) model for multilayered cuprates. There, the local structure in k-space of the ILT effective interaction has not been taken into due account when the ILT model is generalized to the case of n layers per unit cell. This is a specific characteristic of the ILT model that, apart from giving rise to a highly nontrivial k-dependence of the gap function, is known to enhance the critical temperature Tc in a natural way. As a consequence, we argue that Chen and Lin's results cannot be employed, in their present form, for a quantitative interpretation of the high-pressure dependence of Tc in Bi-2212, as is done by X.-J. Chen et al. [cond-mat/0408587]. Moreover, when the generalization of X.-J. Chen et al. [cond-mat/0408587] is applied to the case n=2, it fails to reproduce the original ILT gap equation. However, a more careful analysis of the ILT model for multilayered cuprates, taking into account the nonuniform hole distribution among inequivalent layers, has been earlier suggested to describe the observed pressure dependence of Tc in homologous series of high-Tc cuprates.

cond-mat.supr-con↗

arXiv2004

Effect of nonuniform hole-content distribution within the interlayer pair-tunneling mechanism of layered HTSC

The interlayer pair-tunneling (ILT) mechanism for high-$T_c$ superconductivity is able to predict the dependence of the (optimal) critical temperature Tc on the number of layers n within an homologous series of layered cuprate oxides. We generalize the mean-field procedure employed to evaluate Tc within an extended in-plane Hubbard model in presence of ILT, developed for a bilayer complex (n = 2), to the case of n = 3, 4 inequivalent superconducting layers. As a function of doping, we show how a nonuniform hole-content distribution among different layers affects Tc. In particular, depending on doping, the onset of superconductivity may be ruled by inner or outer layers. The latter result may be related to recent experimental data of Tc as a function of pressure in Tl- and Bi-based layered superconductors.

cond-mat.supr-con↗

arXiv2004

Superconducting transition temperatures of the elements related to elastic constants

For a given crystal structure, say body-centred-cubic, the many-body Hamiltonian in which nuclear and electron motions are to be treated from the outset on the same footing, has parameters, for the elements, which can be classified as (i) atomic mass M, (ii) atomic number Z, characterizing the external potential in which electrons move, and (iii) bcc lattice spacing, or equivalently one can utilize atomic volume, Omega. Since the thermodynamic quantities can be determined from H, we conclude that Tc, the superconducting transition temperature, when it is non-zero, may be formally expressed as Tc = Tc^(M) (Z, Omega). One piece of evidence in support is that, in an atomic number vs atomic volume graph, the superconducting elements lie in a well defined region. Two other relevant points are that (a) Tc is related by BCS theory, though not simply, to the Debye temperature, which in turn is calculable from the elastic constants C_{11}, C_{12}, and C_{44}, the atomic weight and the atomic volume, and (b) Tc for five bcc transition metals is linear in the Cauchy deviation C* = (C_{12} - C_{44})/(C_{12} + C_{44}). Finally, via elastic constants, mass density and atomic volume, a correlation between C* and the Debye temperature is established for the five bcc transition elements.

cond-mat.supr-con↗

arXiv2004

Linear response theory around a localized impurity in the pseudogap regime of an anisotropic superconductor: precursor pairing vs the d-density-wave scenario

We derive the polarizability of an electron system in (i) the superconducting phase, with d-wave symmetry, (ii) the pseudogap regime, within the precursor pairing scenario, and (iii) the d-density-wave (dDW) state, characterized by a d-wave hidden order parameter, but no pairing. Such a calculation is motivated by the recent proposals that imaging the effects of an isolated impurity may distinguish between precursor pairing and dDW order in the pseudogap regime of the high-Tc superconductors. In all three cases, the wave-vector dependence of the polarizability is characterized by an azymuthal modulation, consistent with the d-wave symmetry of the underlying state. However, only the dDW result shows the fingerprints of nesting, with nesting wave-vector Q=(pi,pi), albeit imperfect, due to a nonzero value of the hopping ratio t'/t in the band dispersion relation. As a consequence of nesting, the presence of hole pockets is also exhibited by the (q,omega) dependence of the retarded polarizability.

cond-mat.supr-con↗

arXiv2004

Similarity and contrasts between thermodynamic properties at the critical point of liquid alkali metals and of electron-hole droplets

The recent experimental study by means of time-resolved luminescence measurements of an electron-hole liquid (EHL) in diamond by Shimano et al. [Phys. Rev. Lett. 88 (2002) 057404] prompts us to compare and contrast critical temperature T_c and critical density n_c relations in liquid alkali metals with those in electron-hole liquids. The conclusion drawn is that these systems have similarities with regard to critical properties. In both cases the critical temperature is related to the cube root of the critical density. The existence of this relation is traced to Coulomb interactions and to systematic trends in the dielectric constant of the electron-hole systems. Finally a brief comparison between the alkalis and EHLs of the critical values for the compressibility ratio Z_c is also given.

cond-mat.soft↗

arXiv2004

Stretched chemical bonds in Si6H6: A transition from ring currents to localized pi-electrons?

Motivated by solid-state studies on the cleavage force in Si, and the consequent stretching of chemical bonds, we here study bond stretching in the, as yet unsynthesized, free space molecule Si6H6. We address the question as to whether substantial bond stretching (but constrained to uniform scaling on all bonds) can result in a transition from ring current behaviour, characteristic say of benzene at its equilibrium geometry, to localized pi-electrons on Si atoms. Some calculations are also recorded on dissociation into 6 SiH radicals. While the main studies have been carried out by unrestricted Hartree-Fock (HF) theory, the influence of electron correlation has been examined using two forms of density functional theory. Planar Si6H6 treated by HF is bound to be unstable, not all vibrational frequencies being real. Some buckling is then allowed, which results in real frequencies and stability. Evidence is then provided that the non-planar structure, as the Si-Si distance is increased, exhibits pi-electron localization in the range 1.2-1.5 times the equilibrium distance.

physics.chem-ph↗

arXiv2004

Equilibrium geometries of low-lying isomers of some Li clusters, within Hartree-Fock theory plus bond order or MP2 correlation corrections

In a recent study by Kornath et al. [J. Chem. Phys. 118 (2003) 6957], the Li_n clusters with n=2, 4 and 8 have been isolated in argon matrices at 15 K and characterized by Raman spectroscopy. This has prompted us to carry out a theoretical study on such clusters up to n=10, using Hartree-Fock theory, plus low-order Moeller-Plesset perturbation corrections. To check against the above study of Kornath et al., as a by-product we have made the same approximations for n=6 and 8 as we have for n=10. This has led us to emphasize trends with n through the Li_n clusters for (i) ground-state energy, (ii) HOMO-LUMO energy gap, (iii) dissociation energy, and (iv) Hartree-Fock eigenvalue sum. The role of electron correlation in distinguishing between low-lying isomers is plainly crucial, and will need a combination of experiment and theory to obtain decisive results such as that of Kornath et al. for Li_8. In particular, it is shown that Hartree-Fock theory plus bond order correlations does account for the experimentally observed symmetry T_d symmetry for Li_8.

physics.chem-ph↗

arXiv2004

Integral equation for inhomogeneous condensed bosons generalizing the Gross-Pitaevskii differential equation

We give here the derivation of a Gross-Pitaevskii--type equation for inhomogeneous condensed bosons. Instead of the original Gross-Pitaevskii differential equation, we obtain an integral equation that implies less restrictive assumptions than are made in the very recent study of Pieri and Strinati [Phys. Rev. Lett. 91 (2003) 030401]. In particular, the Thomas-Fermi approximation and the restriction to small spatial variations of the order parameter invoked in their study are avoided.

cond-mat.soft↗

arXiv2004

Correlation between characteristic energies in non-s-wave pairing superconductors

By solution of the Bethe-Goldstone equation for the Cooper pairing problem, an approximate analytic relation is derived between coherence length xi and the binding energy of the Cooper pair. This relation is then qualitatively confirmed by numerically solving the corresponding self-consistent gap equations, following the crossover from weak to strong coupling, in non-s-wave superconductors. The relation applies to non-conventional superconductors, and in particular to heavy Fermions and to high-Tc cuprates. Utilizing in addition a phenomenological link between kB*Tc and a characteristic energy epsilon_c = hbar^2 / 2m^* xi^2, with m^* the effective mass, major differences are exposed in the functional relation between kB*Tc and epsilon_c for s-wave materials and for non-conventional superconductors. The relation between critical temperature and epsilon_c thereby proposed correctly reflects the qualitative properties of heavy Fermion superconductors.

cond-mat.supr-con↗

arXiv2003

Pressure-induced electronic topological transitions in low dimensional superconductors

In the high-Tc cuprates, the unusual dependence of Tc on external pressure results from the combination of the nonmonotonic dependence of Tc on hole doping or hole-doping distribution among inequivalent layers, and from an ``intrinsic'' contribution. After reviewing our work on the interplay among Tc, hole content, and pressure in the bilayered and multilayered cuprate superconductors, we will discuss how the proximity to an electronic topological transition (ETT) may give a microscopic justification of the ``intrinsic'' pressure dependence of Tc in the cuprates. As a function of the proximity to an ETT, we recover a nonmonotonic behaviour of the superconducting gap at T=0, regardless of the pairing symmetry of the order parameter. This is in agreement with the trend observed for Tc as a function of pressure and other material specific quantities in several high-Tc cuprates. In the case of epitaxially strained cuprate thin films, we argue that an ETT can be driven by a strain-induced modification of the in-plane band structure, at constant hole content, at variance with a doping-induced ETT, as is usually assumed. We also find that an increase of the in-plane anisotropy enhances the effect of fluctuations above Tc on the normal-state transport properties, which is a fingerprint of quantum criticality at T=0.

cond-mat.supr-con↗

arXiv2003

Gaussian Effective Potential and superconductivity

The Gaussian Effective Potential in a fixed transverse unitarity gauge is studied for the static three-dimensional U(1) scalar electrodynamics (Ginzburg-Landau phenomenological theory of superconductivity). In the broken-symmetry phase the mass of the electromagnetic field (inverse penetration depth) and the mass of the scalar field (inverse correlation length) are both determined by solution of the coupled variational equations. At variance with previous calculations, the choice of a fixed unitarity gauge prevents from the occurrence of any unphysical degree of freedom. The theory provides a nice interpolation of the experimental data when approaching the critical region, where the standard mean-field method is doomed to failure.

cond-mat.supr-con↗

arXiv2003

Effects of proximity to an electronic topological transition on normal state transport properties of the high-Tc superconductors

Within the time dependent Ginzburg-Landau theory, the effects of the superconducting fluctuations on the transport properties above the critical temperature are characterized by a non-zero imaginary part of the relaxation rate gamma of the order parameter. Here, we evaluate Im gamma for an anisotropic dispersion relation typical of the high-Tc cuprate superconductors (HTS), characterized by a proximity to an electronic topological transition (ETT). We find that Im gamma abruptly changes sign at the ETT as a function of doping, in agreement with the universal behavior of the HTS. We also find that an increase of the in-plane anisotropy, as is given by a non-zero value of the next-nearest to nearest hopping ratio r=t'/t, increases the value of | Im gamma | close to the ETT, as well as its singular behavior at low temperature, therefore enhancing the effect of superconducting fluctuations. Such a result is in qualitative agreement with the available data for the excess Hall conductivity for several cuprates and cuprate superlattices.

cond-mat.supr-con↗

arXiv2003

Symmetry breaking and restoring under high pressure: the amazing behaviour of the "simple" alkali metals

We argue that an ionic lattice surrounded by a Fermi liquid changes phase several times under pressure, oscillating between the symmetric phase and a low-symmetry dimerized structure, as a consequence of Friedel oscillations in the pair potential. Phase oscillations explain the tendency towards dimerization which has been recently reported for the light alkali metals under high pressure. Moreover, a restoring of the symmetric phase is predicted for such elements at an even higher density.

cond-mat.mtrl-sci↗

arXiv2002

Linear response function around a localized impurity in a superconductor

Imaging the effects of an impurity like Zn in high-Tc superconductors [Nature 61 (2000) 746] has rekindled interest in defect problems in the superconducting phase. This has prompted us here to re-examine the early work of March and Murray [Phys. Rev. 120 (1960) 830] on the linear response function in an initially translationally invariant Fermi gas. In particular, we present corresponding results for a superconductor at zero temperature, both in the s- and in the d-wave case, and mention their direct physical relevance in the case when the impurity potential is highly localized.

cond-mat.supr-con↗

arXiv2002

Effects of an electronic topological transition for anisotropic low-dimensional superconductors

We study the superconducting properties of a two-dimensional superconductor in the proximity to an electronic topological transition (ETT). In contrast to the 3D case, we find that the superconducting gap at T=0, the critical temperature Tc, and the impurity scattering rate are characterized by a nonmonotonic behavior, with maxima occurring close to the ETT. We derive analytical expressions for the value of such maxima both in the s-wave and in the d-wave case. Such expressions are in good qualitative agreement with the phenomenological trend recently observed for Tc^max as a function of the hopping ratio t'/t across several cuprate compounds. We further analyze the effect of an ETT on the Ginzburg-Landau stiffness eta. Instead of vanishing at the ETT, as could be expected, thus giving rise to an increase of the fluctuation effects, in the case of momentum-independent electron-electron interaction, we find eta different from 0, as a result of an integration over the whole Fermi surface.

cond-mat.supr-con↗

arXiv2002

Effect of strain-induced electronic topological transitions on the superconducting properties of LaSrCuO thin films

We propose a Ginzburg-Landau phenomenological model for the dependence of the critical temperature on microscopic strain in tetragonal high-Tc cuprates. Such a model is in agreement with the experimental results for LSCO under epitaxial strain, as well as with the hydrostatic pressure dependence of Tc in most cuprates. In particular, a nonmonotonic dependence of Tc on hydrostatic pressure, as well as on in-plane or apical microstrain, is derived. From a microscopic point of view, such results can be understood as due to the proximity to an electronic topological transition (ETT). In the case of LSCO, we argue that such an ETT can be driven by a strain-induced modification of the band structure, at constant hole content, at variance with a doping-induced ETT, as is usually assumed.

cond-mat.supr-con↗