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).

Multipole surface-plasmon modes on simple metals

The average multipole surface-plasmon energy for simple metals, as well as that of ordinary surface and bulk plasmons, is obtained using energy-weighted moments of the electronic response to sufficiently general external perturbations. A local approximation of exchange and correlation effects is used within a jellium model. Band-structure effects are incorporated through an effective electronic mass. Taking advantage of the transparency of the method, we analyze under what circumstances such modes might be observable. It is shown that due to an interplay between Coulomb and kinetic energies, the multipole modes become unobservable for increasing values of the transferred momentum (q) parallel to the surface. The value of q at which the multipole mode becomes unobservable is much smaller than the cutoff value for Landau damping. The effect of the electronic surface diffuseness is also analyzed. We compare our results with previous density-functional calculations and with recent experimental data for Na, K, and Cs.

Effects of prior hydrogenation on the structure and properties of thermally nanocrystallized silicon layers

Nanocrystalline silicon layers have been obtained by thermal annealing of films sputtered in various hydrogen partial pressures. The as-deposited and crystallized films were investigated by infrared, Raman, x-ray diffraction, electron microscopy, and optical absorption techniques. The obtained data show evidence of a close correlation between the microstructure and properties of the processed material, and the hydrogen content in the as-grown deposit. The minimum stress deduced from Raman was found to correspond to the widest band gap and to a maximum hydrogen content in the basic unannealed sample. Such a structure relaxation seems to originate from the so-called "chemical annealing" thought to be due to Si-H2 species, as identified by infrared spectroscopy. The variation of the band gap has been interpreted in terms of the changes in the band tails associated with the disorder which would be induced by stress. Finally, the layers originally deposited with the highest hydrogen pressure show a lowest stress-which does not correlate with the hydrogen content and the optical band gap¿and some texturing. These features are likely related to the presence in these layers of a significant crystalline fraction already before annealing.

Electronic structure and properties of Cu2O

The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for Cu2O at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per Cu2O formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of d10-d10 type interactions between copper atoms.

Electronic structure and properties of Cu2O

The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for Cu2O at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per Cu2O formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of d10-d10 type interactions between copper atoms.

Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3

The results are presented of a combined periodic and cluster model approach to the electronic structure and magnetic interactions in the spin-chain compounds Ca2CuO3 and Sr2CuO3. An extended t-J model is presented that includes in-chain and interchain hopping and magnetic interaction processes with parameters extracted from ab initio calculations. For both compounds, the in-chain magnetic interaction is found to be around -240 meV, larger than in any of the other cuprates reported in the literature. The interchain magnetic coupling is found to be weakly antiferromagnetic, -1 meV. The effective in-chain hopping parameters are estimated to be ~650 meV for both compounds, whereas the value of the interchain hopping parameter is 30 meV for Sr2CuO3 and 40 meV for Ca2CuO3, in line with the larger interchain distance in the former compound. These effective parameters are shown to be consistent with expressions recently suggested for the Néel temperature and the magnetic moments, and with relations that emerge from the t-J model Hamiltonian. Next, we investigate the physical nature of the band gap. Periodic calculations indicate that an interpretation in terms of a charge-transfer insulator is the most appropriate one, in contrast to the suggestion of a covalent correlated insulator recently reported in the literature.

Electronic structure of a neutral oxygen vacancy in SrTiO3

The electronic structure of an isolated oxygen vacancy in SrTiO3 has been investigated with a variety of ab initio quantum mechanical approaches. In particular we compared pure density functional theory (DFT) approaches with the Hartree-Fock method, and with hybrid methods where the exchange term is treated in a mixed way. Both local cluster models and periodic calculations with large supercells containing up to 80 atoms have been performed. Both diamagnetic (singlet state) and paramagnetic (triplet state) solutions have been considered. We found that the formation of an O vacancy is accompanied by the transfer of two electrons to the 3d(z2) orbitals of the two Ti atoms along the Ti-Vac-Ti axis. The two electrons are spin coupled and the ground state is diamagnetic. New states associated with the defect center appear in the gap just below the conduction band edge. The formation energy computed with respect to an isolated oxygen atom in the triplet state is 9.4 eV.

Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory

The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.

Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies

Geometric parameters of binary (1:1) PdZn and PtZn alloys with CuAu-L10 structure were calculated with a density functional method. Based on the total energies, the alloys are predicted to feature equal formation energies. Calculated surface energies of PdZn and PtZn alloys show that (111) and (100) surfaces exposing stoichiometric layers are more stable than (001) and (110) surfaces comprising alternating Pd (Pt) and Zn layers. The surface energy values of alloys lie between the surface energies of the individual components, but they differ from their composition weighted averages. Compared with the pure metals, the valence d-band widths and the Pd or Pt partial densities of states at the Fermi level are dramatically reduced in PdZn and PtZn alloys. The local valence d-band density of states of Pd and Pt in the alloys resemble that of metallic Cu, suggesting that a similar catalytic performance of these systems can be related to this similarity in the local electronic structures.

Invoking a cartesian product structure on social states: new resolutions of Sen's and Gibbard's impossibility theorems

The purpose of this article is to introduce a Cartesian product structure into the social choice theoretical framework and to examine if new possibility results to Gibbard's and Sen's paradoxes can be developed thanks to it. We believe that a Cartesian product structure is a pertinent way to describe individual rights in the social choice theory since it discriminates the personal features comprised in each social state. First we define some conceptual and formal tools related to the Cartesian product structure. We then apply these notions to Gibbard's paradox and to Sen's impossibility of a Paretian liberal. Finally we compare the advantages of our approach to other solutions proposed in the literature for both impossibility theorems.

Urban spatial structure and suburbanisation. The case of the Barcelona Metropolitan

The metropolitan spatial structure displays various patterns, sometimes monocentricity and sometimes multicentricity, which seems much more complicated than the exponential density function used in classic works such as Clark (1961), Muth (1969) or Mills (1973) among others, can effectively represent. It seems that a more flexible density function,such as cubic spline function (Anderson (1982), Zheng (1991), etc.) to describe the density-accessibility relationship is needed. Also, accessibility, the fundamental determinant of density variations, is only partly captured by the inclusion of distance to the city centre as an explanatory variable. Steen (1986) has proposed to correct that miss-especification by including an additional gradient for distance to the nearest transportation axis. In identifying the determinants of urban spatial structure in the context of inter-urban systems, some of the variables proposed by Muth (1969), Mills (1973) and Alperovich (1983) such as city age or population, make no sense in the case of a single urban system. All three criticism to the exponential density function and its determinants apply for the Barcelona Metropolitan Region, a polycentric conurbation structured on well defined transportation axes.

Airline competition and network structure

This paper characterizes the equilibria in airline networks and their welfare implications in an unregulated environment. Competing airlines may adopt either fully-connected (FC) or hub-and-spoke (HS) network structures; and passengers exhibiting low brand loyalty to their preferred carrier choose an outside option to travel so that markets are partially served by airlines. In this context, carriers adopt hubbing strategies when costs are sufficiently low, and asymmetric equilibria where one carrier chooses a FC strategy and the other chooses a HS strategy may arise. Quite interestingly, flight frequency can become excessive under HS network configurations.

Organisational structure, communication and group ethics

This paper investigates experimentally how organisational decision processes affect the moral motivations of actors inside a firm that must forego profits to reduce harming a third party. In a "vertical" treatment, one insider unilaterally sets the harm-reduction strategy; the other can only accept or quit. In a "horizontal" treatment, the insiders decide by consensus. Our 2-by-2 design also controls for communication effects. In our data, communication makes vertical firms more ethical; voice appears to mitigate "responsibility-alleviation" in that subordinates with voice feel responsible for what their firms do. Vertical firms are then more ethical than the horizontal firms for which our bargaining data reveal a dynamic form of responsibility-alleviation and our chat data indicate a strong "insider-outsider" effect.

Debt and deficit fluctuations and the structure of bond markets

We analyse the implications of optimal taxation for the stochastic behaviour of debt. We show that when a government pursues an optimal fiscal policy under complete markets, the value of debt has the same or less persistence than other variables in the economy and it declines in response to shocks that cause the deficit to increase. By contrast, under incomplete markets debt shows more persistence than other variables and it increases in response to shocks that cause a higher deficit. Data for US government debt reveals diametrically opposite results from those of complete markets and is much more supportive of bond market incompleteness.

Diseño de un diplexor basado en resonadores BAW

Este proyecto plantea el diseño de un diplexor basado en resonadores BAW, pensado para aplicaciones de comunicaciones móviles. Éste permite a los terminales seleccionar los canales de uplink y downlink en sistemas que utilicen duplexado por división en frecuencia. Se plantean tres alternativas de diseño a partir de filtros implementados con resonadores BAW en una topología en escalera. Éstas serán evaluadas y comparadas considerando las pérdidas de inserción, el rechazo fuera de banda y las dimensiones de la estructura obtenida.