Effective mass and dielectric constant mismatch effects in spherical multishell quantum dots

The role of effective mass and dielectric mismatches on chemical potentials and addition energies of many-electron multishell quantum dots (QDs) is explored within the framework of a recent extension of the spin density functional theory. It is shown that although the gross electronic density is located in the wells of these multishell QDs, taking position-dependent effective mass and dielectric constant into account can lead to the appearance of relevant differences in chemical potential and addition energies as compared to standard calculations in which the effective mass and the dielectric constant of the well is assumed for the whole multishell structure.

Bulk-plasmon dispersion relations in metals

Using an extended-random-phase-approximation sum-rule technique, we have investigated the bulk-plasmon dispersion relation, incorporating in a simple way exchange and correlation effects within the jellium model. The results obtained are compared with recent experimental findings. The key role played by exchange and correlation effects in improving the agreement between theory and experiment is stressed. The static polarizability has also been calculated as a function of q. The formulas can be easily modified to incorporate band-structure effects (through an intraband electron effective mass) and core-polarization effects (through a static dielectric constant).

Nanoscale capacitance microscopy of thin dielectric films

We present an analytical model to interpret nanoscale capacitance microscopy measurements on thin dielectric films. The model displays a logarithmic dependence on the tip-sample distance and on the film thickness-dielectric constant ratio and shows an excellent agreement with finite-element numerical simulations and experimental results on a broad range of values. Based on these results, we discuss the capabilities of nanoscale capacitance microscopy for the quantitative extraction of the dielectric constant and the thickness of thin dielectric films at the nanoscale.

Dielectric anomaly and magnetic response of epitaxial orthorhombic YMnO3 thin films

The structure, magnetic response, and dielectric response of the grown epitaxial thin films of the orthorhombic phase of YMnO3 oxide on Nb:SrTiO3 (001) substrates have been measured. We have found that a substrate-induced strain produces an in-plane compression of the YMnO3 unit cell. The magnetization versus temperature curves display a significant zero-field cooling (ZFC)-field cooling hysteresis below the Nel temperature (TN 45 K). The dielectric constant increases gradually (up to 26%) below the TN and mimics the ZFC magnetization curve. We argue that these effects could be a manifestation of magnetoelectric coupling in YMnO3 thin films and that the magnetic structure of YMnO3 can be controlled by substrate selection and/or growth conditions.

Random mixtures with orientational order, and the anisotropic resistivity tensor of high Tc superconductors

By generalizing effective-medium theory to the case of orientationally ordered but positionally disordered two component mixtures, it is shown that the anisotropic dielectric tensor of oxide superconductors can be extracted from microwave measurements on oriented crystallites of YBa2Cu3O7¿x embedded in epoxy. Surprisingly, this technique appears to be the only one which can access the resistivity perpendicular to the copper¿oxide planes in crystallites that are too small for depositing electrodes. This possibility arises in part because the real part of the dielectric constant of oxide superconductors has a large magnitude. The validity of the effective-medium approach for orientationally ordered mixtures is corroborated by simulations on two¿dimensional anisotropic random resistor networks. Analysis of the experimental data suggests that the zero-temperature limit of the finite frequency resistivity does not vanish along the c axis, a result which would simply the existence of states at the Fermi surface, even in the superconducting state

Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The influence of the basis set size and the correlation energy in the static electrical properties of the CO molecule is assessed. In particular, we have studied both the nuclear relaxation and the vibrational contributions to the static molecular electrical properties, the vibrational Stark effect (VSE) and the vibrational intensity effect (VIE). From a mathematical point of view, when a static and uniform electric field is applied to a molecule, the energy of this system can be expressed in terms of a double power series with respect to the bond length and to the field strength. From the power series expansion of the potential energy, field-dependent expressions for the equilibrium geometry, for the potential energy and for the force constant are obtained. The nuclear relaxation and vibrational contributions to the molecular electrical properties are analyzed in terms of the derivatives of the electronic molecular properties. In general, the results presented show that accurate inclusion of the correlation energy and large basis sets are needed to calculate the molecular electrical properties and their derivatives with respect to either nuclear displacements or/and field strength. With respect to experimental data, the calculated power series coefficients are overestimated by the SCF, CISD, and QCISD methods. On the contrary, perturbation methods (MP2 and MP4) tend to underestimate them. In average and using the 6-311 + G(3df) basis set and for the CO molecule, the nuclear relaxation and the vibrational contributions to the molecular electrical properties amount to 11.7%, 3.3%, and 69.7% of the purely electronic μ, α, and β values, respectively

Linear stochastic differential algebraic equations with constant coefficients

We consider linear stochastic differential-algebraic equations with constant coefficients and additive white noise. Due to the nature of this class of equations, the solution must be defined as a generalised process (in the sense of Dawson and Fernique). We provide sufficient conditions for the law of the variables of the solution process to be absolutely continuous with respect to Lebesgue measure.

Equilibrium play and best response to (Stated) beliefs in constant sum games

We report experimental results on one-shot two person 3x3 constant sum games played by non-economists without previous experience in the laboratory. Although strategically our games are very similar to previous experiments in which game theory predictions fail dramatically, 80% of actions taken in our experiment coincided with the prediction of the unique Nash equilibrium in pure strategies and 73% of actions were best responses to elicited beliefs. We argue how social preferences, presentation effects and belief elicitation procedures may influence how subjects play in simple but non trivial games and explain the diferences we observe with respect to previous work.

Geometria integral i convexitat en espais de curvatura holomorfa constant

En aquest treball es tracten qüestions de la geometria integral clàssica a l'espai hiperbòlic i projectiu complex i a l'espai hermític estàndard, els anomenats espais de curvatura holomorfa constant. La geometria integral clàssica estudia, entre d'altres, l'expressió en termes geomètrics de la mesura de plans que tallen un domini convex fixat de l'espai euclidià. Aquesta expressió es dóna en termes de les integrals de curvatura mitja. Un dels resultats principals d'aquest treball expressa la mesura de plans complexos que tallen un domini fixat a l'espai hiperbòlic complex, en termes del que definim com volums intrínsecs hermítics, que generalitzen les integrals de curvatura mitja. Una altra de les preguntes que tracta la geometria integral clàssica és: donat un domini convex i l'espai de plans, com s'expressa la integral de la s-èssima integral de curvatura mitja del convex intersecció entre un pla i el convex fixat? A l'espai euclidià, a l'espai projectiu i hiperbòlic reals, aquesta integral correspon amb la s-èssima integral de curvatura mitja del convex inicial: se satisfà una propietat de reproductibitat, que no es té en els espais de curvatura holomorfa constant. En el treball donem l'expressió explícita de la integral de la curvatura mitja quan integrem sobre l'espai de plans complexos. L'expressem en termes de la integral de curvatura mitja del domini inicial i de la integral de la curvatura normal en una direcció especial: l'obtinguda en aplicar l'estructura complexa al vector normal. La motivació per estudiar els espais de curvatura holomorfa constant i, en particular, l'espai hiperbòlic complex, es troba en l'estudi del següent problema clàssic en geometria. Quin valor pren el quocient entre l'àrea i el perímetre per a successions de figures convexes del pla que creixen tendint a omplir-lo? Fins ara es coneixia el comportament d'aquest quocient en els espais de curvatura seccional negativa i que a l'espai hiperbòlic real les fites obtingudes són òptimes. Aquí provem que a l'espai hiperbòlic complex, les cotes generals no són òptimes i optimitzem la superior.

Expectativas del paciente y su correlación con la escala de Constant y el cuestionario de calidad de vida SF-36

El objetivo del estudio es la evaluación subjetiva del hombro a través del análisis de expectativas en el dolor, la funcionalidad, las actividades de la vida diaria y la fuerza que el paciente espera obtener tras el tratamiento de la patología del hombro, y posteriormente, evaluar la correlación de estos datos obtenidos con los resultados en la escala de Constant y en el SF- 36. La hipótesis que nos planteamos fue que las expectativas del paciente son independientes del estado funcional del hombro y de la percepción de la calidad de vida.

Variació segons edat i sexe del component força de l'escala de Constant de valoració de la funció de l’espatlla

Un dels instruments més utilitzats per a mesurar la funció de l’espatlla és el conegut com a Constant Score on una quarta part del valor total de la valoració funcional de l’espatlla correspon a la força d’aquesta regió anatòmica. En el disseny original del Constant Score no es tingueren en compte les possibles variacions dels valors normals de força en funció de l’edat o del sexe. Aquesta variació no ha estat mai correctament establerta. Aquest treball pretén establir l’existència de diferències en la força de l’espatlla entre diferents grups d’edat i entre sexes.

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Electrical property derivative expressions are presented for the nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties. For CF4 and SF6, as opposed to HF and CH4, a term that is quadratic in the vibrational anharmonicity (and not previously evaluated for any molecule) makes an important contribution to the static second vibrational hyperpolarizability of CF4 and SF6. A comparison between calculated and experimental values for the difference between the (anisotropic) Kerr effect and electric field induced second-harmonic generation shows that, at the Hartree-Fock level, the nuclear relaxation/infinite frequency approximation gives the correct trend (in the series CH4, CF4, SF6) but is of the order of 50% too small

Variational calculation of static and dynamic vibrational nonlinear optical properties

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined

Modelització de les propietats òptiques de partícules metàl•liques en matriu dielèctrica

En el marc del projecte "Modelització de les propietats òptiques de partícules metàl•liques en matriu dielèctrica" s'han desenvolupat un conjunt d'eines numèriques que permeten avançar en l'ús de l'espectroscòpia òptica per a l'obtenció d'informació morfològica de materials compostos consistents en partícules metàl•liques en matriu dielèctrica. S'han implementat esquemes numèrics per a calcular les propietats òptiques de materials compostos on les partícules poden presentar una distribució de mides i formes i diferent graus d'ordenament espacial. Les simulacions s'han realitzat a dos nivells: i) amb l’aproximació quasi-estàtica, que permet descriure el comportament d'aquests materials en termes de constants òptiques efectives i ii) amb càlculs electrodinàmics exactes, que han servit per avaluar la validesa de l’aproximació anterior i que han permès d'estudiar la interacció de partícules amb feixos de llum focalitzats o amb polarització no homogènia. A través de l’anàlisi d'aquestes simulacions, s'han desenvolupat models senzills que permeten parametritzar la influència de diferents quantitats físiques en el comportament òptic del material. Aquests models s'han implementat en un programari de càlcul que permeten trobar el valor òptim dels paràmetres físics d'interès mitjançant l'ajust d'espectres òptics. Els models s'han avaluat amb l'anàlisi de dades experimentals subministrades per altres laboratoris.