Surface-induced magnetism in C-doped SnO2_{2}

The magnetism of C-doped SnO$_{2}$ (001) surfaces is studied using first-principles calculations. It is found that carbon does not induce magnetism in bulk SnO$_{2}$ when located at the oxygen site, but shows a large magnetic moment at the SnO$_{2}$ (001) surface. The magnetic moment is mainly contributed by the carbon atoms due to empty minority spins of $p$ orbitals and is localized at the surface and subsurface atoms. No magnetism is observed when the carbon atom is located at the subsurface oxygen sites. The origin of magnetism is discussed in the context of surface bonding.Comment: 3 pages, 3 figure

Current rectification in molecular junctions produced by local potential fields

The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under influence of a local electric field created by an external charged probe. The origin of the asymmetry of the current--voltage ($I-V$) dependence is traced back to the appearance of a probe induced quasi--local state in the pseudogap of the ODT molecule. The induced state affects electron transport, provided it is close to the Fermi level of the leads. An asymmetric placement of the charged probe along the alkane chain makes the induced quasi--local state in the energy gap very sensitive to the bias voltage and results in rectification of the current. The results based on DFT are supported by independent calculations using a simple one--particle model Hamiltonian.Comment: 7 pages, 6 figure

On determining defects identity in carbon nanotubes using charge probes

A metallic carbon nanotube with point-like defects under influence of a local potential due to a point charge probe is theoretically studied. A combination of density functional theory and the Landauer-Büttiker formalism is used to compute the electronic conductance in the zero-voltage limit. From a collection of the results obtained by varying the probe position around different defects the conductance maps are created. The analysis of the conductance maps allows us to formulate conditions under which several point-like defects (the Stone-Wales defect, a simple carbon vacancy, hydrogen-passivated vacancies) can be distinguished and identified in experiments with the help of scanning probe microscopy.This work has been supported by the National Science Centre under the contract DEC-2012/07/B/ST3/03412. We acknowledge that the results of this research have been achieved using the PRACE-3IP project (FP7 RI-312763) resource JUROPA based in Germany at Julich. We also thank the Spanish MICINN for the Grant No. FIS2012-34858 (V.M.G.S. and J.F.) and the Ramón y Cajal Fellowship No. RYC-2010-06053 (V.M.G.S.).Peer Reviewe

Tuning the electrical conductivity of nanotube-encapsulated metallocene wires

We analyze a new family of carbon nanotube-based molecular wires, formed by encapsulating metallocene molecules inside the nanotubes. Our simulations, that are based on a combination of non-equilibrium Green function techniques and density functional theory, indicate that these wires can be engineered to exhibit desirable magnetotransport effects for use in spintronics devices. The proposed structures should also be resilient to room-temperature fluctuations, and are expected to have a high yield.Comment: 4 pages, 6 figures. Accepted in Physical Review Letter

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations

Under a Creative Commons license.-- et al.Pseudopotential-based Density-Functional Theory (DFT) permits the calculation of material properties with a modest computational effort, besides an acknowledged tradeoff of generating and testing pseudopotentials that reproduce established benchmark structural and electronic properties. To facilitate the needed benchmarking process, here we present a pragmatic method to optimize pseudopotentials for arbitrary materials directly from eigenvalue sets consistent with all-electron results. This method thus represents a much needed pragmatic route for the creation and assessment of sensitive pseudopotentials for DFT calculations that has been exemplified within the context of the SIESTA code. Comprehensive optimized pseudopotentials, basis sets, and lattice parameters are provided for twenty chemical elements in the bulk, and for both LDA and GGA exchange–correlation potentials. This method helps addressing the following issues: (i) the electronic dispersion and structural properties for Ge, Pd, Pt, Au, Ag, and Ta better agree with respect to all-electron results now, (ii) we provide the expected metallic behavior of Sn in the bulk – which comes out semiconducting when using available pseudopotentials, (iii) we create a validated pseudopotential for LDA-tungsten, and (iv) we create the first Bi pseudopotential for SIESTA that reproduces well-known electron and hole pockets at the L and T points. We investigated the transferability of these pseudopotentials and basis sets, and predict a new phase for two-dimensional tin as well.P.R. and S.B.L. acknowledge partial support from the Arkansas Biosciences Institute. V.M.G.S. and J.F. acknowledge funding from the Spanish MICINN, Grant FIS2012-34858, and European Commission FP7 ITN “MOLESCO” (Grant No. 606728). V.M.G.S. thanks the Spanish Ministerio de Economía y Competitividad for a Ramón y Cajal fellowship (RYC-2010-06053), Y.Y. and L.B. thank ONR (Grants N00014-11-1-0384 and N00014-12-1-1034), and K.P. acknowledges funding from the National Science Foundation (DMR-1206354).Peer Reviewe

Pre-fire aboveground biomass, estimated from LiDAR, spectral and field inventory data, as a major driver of burn severity in maritime pine (Pinus pinaster) ecosystems

100022Background: The characterization of surface and canopy fuel loadings in fire-prone pine ecosystems is critical for understanding fire behavior and anticipating the most harmful ecological effects of fire. Nevertheless, the joint consideration of both overstory and understory strata in burn severity assessments is often dismissed. The aim of this work was to assess the role of total, overstory and understory pre-fire aboveground biomass (AGB), estimated by means of airborne Light Detection and Ranging (LiDAR) and Landsat data, as drivers of burn severity in a megafire occurred in a pine ecosystem dominated by Pinus pinaster Ait. in the western Mediterranean Basin. Results: Total and overstory AGB were more accurately estimated (R2 equal to 0.72 and 0.68, respectively) from LiDAR and spectral data than understory AGB (R2 ¼ 0.26). Density and height percentile LiDAR metrics for several strata were found to be important predictors of AGB. Burn severity responded markedly and non-linearly to total (R2 ¼ 0.60) and overstory (R2 ¼ 0.53) AGB, whereas the relationship with understory AGB was weaker (R2 ¼ 0.21). Nevertheless, the overstory plus understory AGB contribution led to the highest ability to predict burn severity (RMSE ¼ 122.46 in dNBR scale), instead of the joint consideration as total AGB (RMSE ¼ 158.41). Conclusions: This study novelty evaluated the potential of pre-fire AGB, as a vegetation biophysical property derived from LiDAR, spectral and field plot inventory data, for predicting burn severity, separating the contribution of the fuel loads in the understory and overstory strata in Pinus pinaster stands. The evidenced relationships between burn severity and pre-fire AGB distribution in Pinus pinaster stands would allow the implementation of threshold criteria to support decision making in fuel treatments designed to minimize crown fire hazard.S

Low variability of single-molecule conductance assisted by bulky metal-molecule contacts

A detailed study of the trimethylsilylethynyl moiety, –C[triple bond]CSiMe3 (TMSE) , as an anchoring group in metalmoleculemetal junctions, using a combination of experiment and density functional theory is presented. It is shown that the TMSE anchoring group provides improved control over the molecule-substrate arrangement within metalmoleculemetal junctions, with the steric bulk of the methyl groups limiting the number of highly transmissive binding sites at the electrode surface, resulting in a single sharp peak in the conductance histograms recorded by both the in situ break junction and I(s) STM techniques. As a consequence of the low accessibility of the TMSE group to surface binding configurations of measurable conductance, only about 10% of gold break junction formation cycles result in the clear formation of molecular junctions in the experimental histograms. The DFT-computed transmission characteristics of junctions formed from the TMSE-contacted oligo(phenylene)ethynylene (OPE)-based molecules described here are dominated by tunneling effects through the highest-occupied molecular orbitals (HOMOs). This gives rise to similar conductance characteristics in these TMSE-contacted systems as found in low conductance-type junctions based on comparably structured OPE-derivatives with amine-contacts that also conduct through HOMO-based channels.R. R. F. thanks the Consejería de Educación del Principado de Asturias for a Severo Ochoa grant (BP11-069). V. M. G.-S. thanks the Spanish Ministerio de Economía y Competitividad for a Ramón y Cajal fellowship (RYC-2010-06053). R. R. F., J. F. and V. M. G.-S. wish to acknowledge financial support from the Spanish grant FIS2012-34858 and the Marie Curie Network MOLESCO. P. C. and S. M. are grateful for financial assistance from the Ministerio de Economía y Competitividad of Spain in the framework of the project CTQ2012-33198 as well as the award of the CTQ2013-50187-EXP grant. H. M. O., P. C., and S. M. thank the support from DGA and Fondos FEDER for funding through the Platon research group. H. M. O. is also grateful for financial assistance from the Secretaría Nacional de Educación Superior, Ciencia, Tecnología e Innovaciín from Ministerio de Educación (Ecuador). S. M. thanks the Ministerio de Educación from Spain for financial support through the framework of the Campus de Excelencia Internacional, CEI Iberus. S. J. H., R. J. N., P. J. L. and S. M.-G. thank the EPSRC for funding (EPSRC grants EP/K007785/1, EP/H035184/1, EP/K007548/1, EP/H005595/1). P. J. L. holds an Australian Research Council Future Fellowship (FT120100073) and gratefully acknowledges funding for this work from the ARC (DP140100855).Peer Reviewe

¿Son diferentes los rasgos biológicos de las plantas en relación con la severidad de incendios en pinares propensos al fuego?

Los incendios forestales pueden ejercer una presión selectiva sobre las características biológicas de las especies en ecosistemas propensos al fuego. El objetivo del estudio es determinar si los rasgos biológicos de las especies leñosas del sotobosque son distintos bajo diferentes escenarios de severidad del fuego en pinares de Pinus pinaster y Pinus halepensis. Para abordar este objetivo se seleccionaron dos grandes incendios ocurridos en 2012 (Sierra del Teleno-León y Cortes de Pallás-Valencia). Tres años después del incendio se establecieron parcelas de campo, en las que se midieron los diámetros mínimos remanentes de una especie leñosa representativa de la comunidad para determinar el nivel de severidad (baja, moderada y alta). También se muestrearon las coberturas visuales de las especies leñosas del sotobosque, que se clasificaron en función a sus rasgos biológicos (estrategia de regeneración, presencia de lignotubérculo, dormición y capacidad de dispersión de las semillas). Los resultados mostraron que la alta severidad redujo la cobertura de especies que usan el rebrote para regenerar, independientemente de la presencia de lignotubérculo, e incrementó la cobertura de germinadoras. Las especies germinadoras con dormición física se vieron favorecidas, mientras que la capacidad de dispersión no supuso una ventaja en relación con la severida