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.

Id Gene regulation and function in the prosensory domains of the chicken inner ear: a link between Bmp Signaling and Atoh1

Bone morphogenetic proteins (Bmps) regulate the expression of the proneural gene Atoh1 and the generation of hair cells in the developing inner ear. The present work explored the role of Inhibitor of Differentiation genes (Id1-3) in this process. The results show that Id genes are expressed in the prosensory domains of the otic vesicle, along with Bmp4 and Bmp7. Those domains exhibit high levels of the phosphorylated form of Bmp-responding R-Smads (P-Smad1,5,8), and of Bmp-dependent Smad transcriptional activity as shown by the BRE-tk-EGFP reporter. Increased Bmp signaling induces the expression of Id1-3 along with the inhibition of Atoh1. Conversely, the Bmp antagonist Noggin or the Bmp-receptor inhibitor Dorsomorphin elicit opposite effects, indicating that Bmp signaling is necessary for Id expression and Atoh1 regulation in the otocyst. The forced expression of Id3 is sufficient to reduce Atoh1 expression and to prevent the expression of hair cell differentiation markers. Together, these results suggest that Ids are part of the machinery that mediates the regulation of hair cell differentiation exerted by Bmps. In agreement with that, during hair cell differentiation Bmp4 expression, P-Smad1,5,8 levels and Id expression are downregulated from hair cells. However, Ids are also downregulated from the supporting cells which contrarily to hair cells exhibit high levels of Bmp4 expression, P-Smad1,5,8, and BRE-tk-EGFP activity, suggesting that in these cells Ids escape from Bmp/Smad signaling. The differential regulation of Ids in time and space may underlie the multiple functions of Bmp signaling during sensory organ development.

Plasma homocysteine and vitamin B12 serum levels, red blood cell folate concentrations, C677T methylenetetrahydrofolate reductase gene mutation and risk of recurrent miscarriage: a case-control study in Spain.

Background: Hyperhomocysteinemia and methylenetetrahydrofolate reductase (MTHFR) gene mutation have been postulated as a possible cause of recurrent miscarriage (RM). There is a wide variation in the prevalence of MTHFR polymorphisms and homocysteine (Hcy) plasma levels among populations around the world. The present study was undertaken to investigate the possible association between hyperhomocysteinemia and its causative genetic or acquired factors and RM in Catalonia, a Mediterranean region in Spain. Methods: Sixty consecutive patients with ≥ 3 unexplained RM and 30 healthy control women having at least one child but no previous miscarriage were included. Plasma Hcy levels, MTHFR gene mutation, red blood cell (RBC) folate and vitamin B12 serum levels were measured in all subjects. Results: No significant differences were observed neither in plasma Hcy levels, RBC folate and vitamin B12 serum levels nor in the prevalence of homozygous and heterozygous MTHFR gene mutation between the two groups studied. Conclusions: In the present study RM is not associated with hyperhomocysteinemia, and/or the MTHFR gene mutation.

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.

MgO/Ag(001) interface structure and STM images from first principles

The interface of MgO/Ag(001) has been studied with density functional theory applied to slabs. We have found that regular MgO films show a small adhesion to the silver substrate, the binding can be increased in off-stoichiometric regimes, either by the presence of O vacancies at the oxide film or by a small excess of O atoms at the interface between the ceramic to the metal. By means of theoretical methods, the scanning tunneling microscopy signatures of these films is also analyzed in some detail. For defect free deposits containing 1 or 2 ML and at low voltages, tunnelling takes place from the surface Ag substrate, and at large positive voltages Mg atoms are imaged. If defects, oxygen vacancies, are present on the surface of the oxide they introduce much easier channels for tunnelling resulting in big protrusions and controlling the shape of the image, the extra O stored at the interface can also be detected for very thin films.