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.

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.

Electronic structure and properties of AlN

The electronic structure of the wurtzite-type phase of aluminum nitride has been investigated by means of periodic ab initio Hartree-Fock calculations. The binding energy, lattice parameters (a,c), and the internal coordinate (u) have been calculated. All structural parameters are in excellent agreement with the experimental data. The electronic structure and bonding in AlN are analyzed by means of density-of-states projections and electron-density maps. The calculated values of the bulk modulus, its pressure derivative, the optical-phonon frequencies at the center of the Brillouin zone, and the full set of elastic constants are in good agreement with the experimental data.

The subantartic Nothofagus forests of Tierra del Fuego: distribution, structure and production

Evergreen Nothofagus betuloides and decidoues N. pumilo form the main forest types in Tierra del Fuego. These forest were sampled along two altitudinal gradients to study their structure and dynamics and assess the causes of their distribution.

Structure and spatial variability of Pinus uncinata Ram. growth forms at two contrasting treeline ecotones in the Spanish Pyrenees.

Describimos la distribución espacial de individuos de Pinus uncinata clasificados según su forma de crecimiento y tamaño en dos ecotonos poco perturbados del límite altitudinal del árbol situados en los Pirineos Centrales españoles (Ordesa, O; Tessó, T). En cada sitio situamos una parcela rectangular (30 140 m), que incluía los límites del árbol y del bosque, y cuyo lado mayor seguía el gradiente altitudinal. En ambos sitios, los individuos vivos eran más grandes y tenían un mayor número de cohortes de acículas pendiente abajo. La distribución de las clases de individuos según su forma de crecimiento y tamaño en el sitio O seguía una secuencia de mayor tamaño pendiente abajo, desde abundantes individuos policórmicos arbustivos (krummholz) con pocas cohortes de acículas (1-3) hasta individuos arbóreos mayores unicórmicos con varias cohortes de acículas (4-12). Por el contrario, los cambios estructurales en el ecotono del sitio T fueron graduales y no siguieron de forma tan clara dicha secuencia

The subantartic Nothofagus forests of Tierra del Fuego: distribution, structure and production

Evergreen Nothofagus betuloides and decidoues N. pumilo form the main forest types in Tierra del Fuego. These forest were sampled along two altitudinal gradients to study their structure and dynamics and assess the causes of their distribution.

The subantartic Nothofagus forests of Tierra del Fuego: distribution, structure and production

Evergreen Nothofagus betuloides and decidoues N. pumilo form the main forest types in Tierra del Fuego. These forest were sampled along two altitudinal gradients to study their structure and dynamics and assess the causes of their distribution.

What makes one person paranoid and another person anxious? The differential prediction of social anxiety and persecutory ideation in an experimental situation

The study shows that social anxiety and persecutory ideation share many of the same predictive factors. Non-clinical paranoia may be a type of anxious fear. However, perceptual anomalies are a distinct predictor of paranoia. In the context of an individual feeling anxious, the occurrence of odd internal feelings in social situations may lead to delusional ideas through a sense of" things not seeming right". The study illustrates the approach of focusing on experiences such as paranoid thinking rather than diagnoses such as schizophrenia.

Personality, social values, and marital satisfaction as predictors of parents’ rearing styles

Los estilos de crianza parentales pueden afectar la conducta y socialización de los adolescentes, por lo que es de interés conocer cómo algunas variables psicológicas de los padres se relacionan con los estilos de crianza. Este estudio tiene el objetivo de analizar los estilos de crianza de los padres, valores sociales (prestigio social, orden, benevolencia, y conservadurismo-liberalismo), los cinco grandes factores de personalidad, y la satisfacción de pareja (acuerdo general, afecto, satisfacción, y cohesión) en los padres de adolescentes. Este es un estudio prospectivo basado en método de análisis correlacional. Se encontró que los estilos educativos definidos por el cariño y aceptación se relacionan con los rasgos de personalidad como responsabilidad y estabilidad emocional, alta satisfacción de pareja y preferencia por valores prosociales. Al contrario, los estilos de crianza de sobreprotección y favoritismo se relacionan con baja amabilidad y baja apertura el poco ajuste de pareja con falta de cohesión y valores sociales definidos por falta de benevolencia y preferencia por valores de prestigio social.

Community structure and water quality in Mediterranean streams of a Natural Park (Sant Llorenç del Munt, NE Spain)

Se estudian las comunidades de macroinvertebrados de los ríos del Parque Natural de Sant Llorenç del Munt i la Serra de l'Obac (Barcelona, NE España) y su relación con las condiciones de flujo de los ríos. Hasta 78 localidades se visitaron en dos ocasiones (invierno y verano de 1996) y en 26 de ellas se tomaron muestras de macroinvertebrados. Mientras en invierno el 63 % de los kilÛmetros investigados tenía flujo continuo y menos del 1% estaba seco, en verano solo el 26% tenía flujo continuo, un 20% estaba totalmente seco y el resto presentaba pozas en su lecho. A pesar de ello el número de familias de macroinvertebrados fue de 54 en invierno y 94 en verano, siendo dominantes en este último caso los heterópteros, coleópteros, odonatos y dípteros, mientras que en invierno los tricópteros y plecópteros eran más diversos. En general, la comunidad presentó una estrategia trófica recolectora aunque la proporción de los ramoneadores y depredadores aumentó en verano. El estudio de las comunidades mediante el análisis de su abundancia en los dos perÌodos, mostró que las variables temporales (flujo, temperatura) o las relacionadas con el incremento de la producciÛn primaria (oxÌgeno, pH) explicaban la mayor parte de la variabilidad con los elementos mas reófilos propios de invierno y los leníticos de verano, mientras que otros factores fisicoquímicos no eran relevantes. Calculado el índice biológico BMWP' se demostró que los valores en verano eran superiores o similares a los de invierno lo que se explica por la mayor diversidad aunque la calificaciÛn individual de cada una de las familias encontradas en verano fuera menor que las halladas en invierno.