31,850 research outputs found
The band gap problem: the accuracy of the Wien2k code confronted
This paper is a continuation of our detailed study [Phys. Rev. B 86, 195106
(2012)] of the performance of the recently proposed modified Becke-Jonhson
potential (mBJLDA) within the known Wien2k code. From the 41 semiconductors
that we have considered in our previous paper to compute the band gap value, we
selected 27 for which we found low temperature experimental data in order to
pinpoint the relative situation of the newly proposed Wien2k(mBJLDA) method as
compared to other methods in the literature. We found that the GWA gives the
most accurate predictions. The Wien2k (mBJLDA) code is slightly less precise,
in general. The Hybrid functionals are less accurate, on the overall. The GWA
is definitely the most precise existing method nowadays. In 88% of the
semiconductors considered the error was less than 10%. Both, the GWA and the
mBJLDA potential, reproduce the band gap of 15 of the 27 semiconductors
considered with a 5% error or less. An extra factor to be taken into account is
the computational cost. If one would seek for precision without taking this
factor into account, the GWA is the method to use. If one would prefer to
sacrifice a little the precision obtained against the savings in computational
cost, the empirical mBJLDA potential seems to be the appropriate method. We
include a graph that compares directly the performance of the best three
methods, according to our analysis, for each of the 27 semiconductors studied.
The situation is encouraging but the problem is not yet a closed issue.Comment: 8 pages, 1 figur
Cellular automaton supercolliders
Gliders in one-dimensional cellular automata are compact groups of
non-quiescent and non-ether patterns (ether represents a periodic background)
translating along automaton lattice. They are cellular-automaton analogous of
localizations or quasi-local collective excitations travelling in a spatially
extended non-linear medium. They can be considered as binary strings or symbols
travelling along a one-dimensional ring, interacting with each other and
changing their states, or symbolic values, as a result of interactions. We
analyse what types of interaction occur between gliders travelling on a
cellular automaton `cyclotron' and build a catalog of the most common
reactions. We demonstrate that collisions between gliders emulate the basic
types of interaction that occur between localizations in non-linear media:
fusion, elastic collision, and soliton-like collision. Computational outcomes
of a swarm of gliders circling on a one-dimensional torus are analysed via
implementation of cyclic tag systems
A non-cylindrical model of development of the Hercynian belt allochthonous terranes
[Resumen] Se propone un modelo no cilĂndrico para el desarrollo del CinturĂłn HercĂnico Europeo. Los terrenos alĂłctonos fuertemente trasladados que forman parte de Ă©l se componen de una mezcla de unidades catazonales y ofiolĂticas, asĂ como de fragmentos del margen continental de Gondwana. La disposiciĂłn de estos terrenos y sus relaciones con la paleogeografĂa de Gondwana, asĂ como las estructuras que muestran, sugieren que se emplazaron de manera oblĂcua, en una direcciĂłn que formaba un pequeño ángulo con el margen de este continente. El alĂłctono podrĂa estar ligado al desarrollo de un arco de islas o de una subplaca con forma de cuña en la parte meridional de la placa Báltica. Con posterioridad a su emplazamiento, la convergencia entre Gondwana y Laurasia, que habrĂa incluido movimientos transcurrentes esencialmente dextros, serĂa responsable de la complejidad actual del orĂłgeno.[Abstract] A case is made for a non-cylindrical development of the European Hercynian belt. Far-travelled allochthonous terranes in it consits of a mixture of units including catazonal ones, ophiolites and units derived from the continental margin of Gondwana. Considerations upon the disposition of the terranes, their relationships with the paleogeography of the Gondwana realm and the structures in them, suggest that their emplacement took place in an oblique fashion at a small angle to the margin of this continent. The proposed allochthon could be related to the development of an island arc or a wedge-like subplate in the southern part of the Baltica plate. Later, convergence between Gondwana and Laurussia, involving transcurrent, mostly dextral movements, would account for the present complexity of the belt
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