166 research outputs found
Unusual structural tuning of magnetism in cuprate perovskites
Understanding the structural underpinnings of magnetism is of great
fundamental and practical interest. Se_{1-x}Te_{x}CuO_{3} alloys are model
systems for the study of this question, as composition-induced structural
changes control their magnetic interactions. Our work reveals that this
structural tuning is associated with the position of the supposedly dummy atoms
Se and Te relative to the super-exchange (SE) Cu--O--Cu paths, and not with the
SE angles as previously thought. We use density functional theory,
tight-binding, and exact diagonalization methods to unveil the cause of this
surprising effect and hint at new ways of engineering magnetic interactions in
solids.Comment: 4 pages, with 4 postscript figures embedded. Uses REVTEX4 and
graphicx macro
Amorphization induced by pressure: results for zeolites and general implications
We report an {\sl ab initio} study of pressure-induced amorphization (PIA) in
zeolites, which are model systems for this phenomenon. We confirm the
occurrence of low-density amorphous phases like the one reported by Greaves
{\sl et al.} [Science {\bf 308}, 1299 (2005)], which preserves the crystalline
topology and might constitute a new type of glass. The role of the zeolite
composition regarding PIA is explained. Our results support the correctness of
existing models for the basic PIA mechanim, but suggest that energetic, rather
than kinetic, factors determine the irreversibility of the transition.Comment: 4 pages with 3 figures embedded. More information at
http://www.icmab.es/dmmis/leem/jorg
Comparación de la clasificación visual de la madera en condiciones húmedas y secas de acuerdo con la norma española UNE 56544 y la alemana DIN 4074-1
Visual strength grading is widely used to estimate mechanical properties of structural timber. National visual grades are allocated to strength classes according to European standard EN1912. The recent discussion about the proper function of visual strength grading standards and the assignment of strength classes shows the need for further research in this field. Spanish-sourced radiata, Scots, Salzmann and maritime pine timber samples were visually graded in wet and dry condition according to the Spanish UNE56544 (2011) and German DIN4074-1 (2012) standards. Rejection was far higher dry due to distortion (warping) parameters. However, this rejection could be significantly mitigated by adopting a higher twist limit (2 mm / 25 mm width). UNE 56544 is more suitable for visually grading these species because it was specifically designed for them and a Spanish source. However, both standards underestimated the Scots pine rejection pieces which mechanical properties fulfill the MEG and S10 grades.La clasificación visual es ampliamente utilizada para estimar las propiedades mecánicas de la madera. Las calidades visuales son asignadas a clases resistentes de acuerdo a la norma europea EN1912. La reciente discusión sobre el apropiado funcionamiento de las normas de clasificación visual y de la asignación de clases resistentes hace necesario seguir investigando sobre el tema. Madera de pino radiata, silvestre, laricio y pinaster fue clasificada visualmente en condiciones húmedas y secas de acuerdo a la norma española UNE56544 y la alemana DIN4074-1. Muchas más piezas fueron rechazadas en seco debido a las deformaciones. Sin embargo, este rechazo se ve significativamente reducido adoptando un nuevo límite de alabeo (2 mm / 25 mm). UNE56544 es más adecuada para la clasificación visual de estas especies pues fue diseñada para ellas y procedencia española. Sin embargo, ambas normas infravaloran el lote rechazado de pino silvestre, cuyas propiedades mecánicas cumplen MEG y S10
First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys
We report a first-principles study of a class of (BiScO3)_{1-x}-(PbTiO3)_x
(BS-PT) alloys recently proposed by Eitel et al. as promising materials for
piezoelectric actuator applications. We show that (i) BS-PT displays very large
structural distortions and polarizations at the morphotropic phase boundary
(MPB) (we obtain a c/a of ~1.05-1.08 and P_tet of ~1.1 C/m^2); (ii) the
ferroelectric and piezoelectric properties of BS-PT are dominated by the onset
of hybridization between Bi/Pb-6p and O-2p orbitals, a mechanism that is
enhanced upon substitution of Pb by Bi; and (iii) the piezoelectric responses
of BS-PT and Pb(Zr_{1-x}Ti_x)O3 (PZT) at the MPB are comparable, at least as
far as the computed values of the piezoelectric coefficient d_15 are concerned.
While our results are generally consistent with experiment, they also suggest
that certain intrinsic properties of BS-PT may be even better than has been
indicated by experiments to date. We also discuss results for PZT that
demonstrate the prominent role played by Pb displacements in its piezoelectric
properties.Comment: 6 pages, with 3 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/ji_bi/index.htm
Targeted Community Merging provides an efficient comparison between collaboration clusters and departmental partitions
Community detection theory is vital for the structural analysis of many types of complex networks, especially for human-like collaboration networks. In this work, we present a new community detection algorithm, the Targeted Community Merging algorithm, based on the well-known Girvan–Newman algorithm, which allows obtaining community partitions with high values of modularity and a small number of communities. We then perform an analysis and comparison between the departmental and community structure of scientific collaboration networks within the University of Zaragoza. Thus, we draw valuable conclusions from the inter- and intra-departmental collaboration structure that could be useful to take decisions on an eventual departmental restructuring
Ab-initio design of perovskite alloys with predetermined properties: The case of Pb(Sc_{0.5} Nb_{0.5})O_{3}
A first-principles derived approach is combined with the inverse Monte Carlo
technique to determine the atomic orderings leading to prefixed properties in
Pb(Sc_{0.5}Nb_{0.5})O_{3} perovskite alloy. We find that some arrangements
between Sc and Nb atoms result in drastic changes with respect to the
disordered material, including ground states of new symmetries, large
enhancement of electromechanical responses, and considerable shift of the Curie
temperature. We discuss the microscopic mechanisms responsible for these
unusual effects.Comment: 5 pages with 2 postscript figures embedde
A First-Principles Approach to Insulators in Finite Electric Fields
We describe a method for computing the response of an insulator to a static,
homogeneous electric field. It consists of iteratively minimizing an electric
enthalpy functional expressed in terms of occupied Bloch-like states on a
uniform grid of k points. The functional has equivalent local minima below a
critical field E_c that depends inversely on the density of k points; the
disappearance of the minima at E_c signals the onset of Zener breakdown. We
illustrate the procedure by computing the piezoelectric and nonlinear
dielectric susceptibility tensors of III-V semiconductors.Comment: 4 pages, with 1 postscript figure embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/is_ef/index.htm
Giant electrocaloric response in the prototypical Pb(Mg,Nb)O relaxor ferroelectric from atomistic simulations
An atomistic effective Hamiltonian is used to investigate electrocaloric (EC)
effects of Pb(MgNb)O (PMN) relaxor ferroelectrics in its
ergodic regime, and subject to electric fields applied along the pseudocubic
[111] direction. Such Hamiltonian qualitatively reproduces (i) the electric
field-versus-temperature phase diagram, including the existence of a critical
point where first-order and second-order transitions meet each other; and (ii)
a giant EC response near such critical point. It also reveals that such giant
response around this critical point is microscopically induced by field-induced
percolation of polar nanoregions. Moreover, it is also found that, for any
temperature above the critical point, the EC coefficient-versus-electric field
curve adopts a maximum (and thus larger electrocaloric response too), that can
be well described by the general Landau-like model proposed in [Jiang et al,
Phys. Rev. B 96, 014114 (2017)] and that is further correlated with specific
microscopic features related to dipoles lying along different rhombohedral
directions. Furthermore, for temperatures being at least 40 K higher than the
critical temperature, the (electric field, temperature) line associated with
this maximal EC coefficient is below both the Widom line and the line
representing percolation of polar nanoregions.Comment: 6 pages, 5 figure
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