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Tuning structural properties, e.g., by means of external pressure or applied uniaxial strain, can significantly modify the electronic properties of several solid systems, thereby influencing, or even inducing, several electronic instabilities. We specifically analyze the effect of pressure or strain on several superconducting materials, including the high-\(T_c\) cuprates , some organic salts, and magnesium diboride, on the light alkalis, where pressure can even destroy metallicity, and graphene , whose remarkable electronic and transport properties can be tailored by applied strain.

We study the dependence on the strength and orientation of applied uniaxial strain of the Drude weight in the conductivity of graphene. We find a nonmonotonic dependence on strain, which may be related to the proximity to several strain-induced electronic topological transitions. Given the relation between the Drude weight and the long-wavelength plasmon frequency, such a strain dependence can be evidenced by infrared spectroscopy measurements., High Press. Res., to appear

The possibility of intrinsic superconductivity in alkali-coated graphene monolayers has been recently suggested theoretically. Here, we derive the possible pairing symmetries of a carbon honeycomb lattice and discuss their phase diagram. We also evaluate the superconducting local density of states (LDOS) around an isolated impurity. This is directly related to scanning tunneling microscopy experiments, and may evidence the occurrence of unconventional superconductivity in graphene., Eur. Phys. J. B, to appear

Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via equilibrium molecular energies, molecular dissociation energies and heats of formation for some 20 molecules containing C, H, and O atoms, with a maximum number of electrons around 40. Finally, basis set choice is shown to be important in the proposed procedure to include electron correlation effects in determining thermodynamic properties. With the optimum choice of basis set, the average percentage error for some 20 molecules is approximately 20% for heats of formation. For molecular dissociation energies the average error is much smaller: ~0.4., Mol. Phys., to be published

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., accepted in Eur. Phys. J. B

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.

We study the effect of uniaxial strain on the transmission and the conductivity across a strain-induced barrier in graphene. At variance with conventional studies, which consider sharp barriers, we consider a more realistic, smooth barrier, characterized by a nonuniform, continuous strain profile. Our results are instrumental towards a better understanding of the transport properties in corrugated graphene., High Press. Res., to appear

Recent ab initio predictions concerning the metal-insulator (MI) transition in rings of the light alkali atoms, Li and Na, are compared and contrasted with experimental facts concerning diluted Rb and Cs alkalis. The main focus here is on the local coordination number as a function of density as these two heavy alkali metallic fluids are taken along the liquid–vapour coexistence curve towards the critical point, which in these cases coincides with the MI transition. Also recorded are the results of experiments in which Cs chains are observed at large interatomic spacing outside semiconducting substrates of InSb and GaAs.

We evaluate the optical reflectivity for a uniaxially strained graphene single layer between a SiO2 substrate and air. A tight binding model for the band dispersion of graphene is employed. As a function of the strain modulus and direction, graphene may traverse one of several electronic topological transitions, characterized by a change of topology of its Fermi line. This results in features in the conductivity within the optical range, which might be observable experimentally., Comment: High Press. Res., to appear

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., Comment: Mol. Phys., to be published

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.