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

Effects of Pb doping on structural and electronics properties of Bi2_2Sr2_2Ca2_2Cu3_3O10_{10}

Pb doping effect in the Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10}$ compound (Bi2223) on the structural and electronic properties were investigated, using the Local Density (LDA) and Virtual Crystal (VCA) approximations within the framework of the Density Functional Theory (DFT), taking as reference the procedure implemented by H.Lin {\it et al.} in the Bi2212 compound [{\it Phys. Rev. Lett.} {\bf 96} (2006) 097001]. Results show that, the incorporation of Pb-dopant in Bi2223 lead a rigid displacement of the Bi/Pb-O bands toward higher energies, with a null contribution at the Fermi level, around the high symmetry point $\overline{\text{M}}$ in the irreducible Brillouin zone, for Pb doping concentration equal to or more than 26\%, avoiding the presence of the so-called Bi-O {\it pockets} in the Fermi surface, in good agreement with angle-resolved photoemission spectroscopy (ARPES) and nuclear magnetic resonance (NMR) experiments, although a slight metallic character of the Bi-O bonds is still observed which would disagree with some experimental reports. The calculations show that the changes on the structural properties are associated to the presence or absence of the Bi-O {\it pockets} in the Fermi surfaceComment: 12 pages, 7 Figures, 1 tabl

Hanle effect for stellar dipoles and quadrupoles

We derive exact expressions for the degree of lineal polarization over a resolved or integrated stellar disc due to resonance scattering and the Hanle effect from a dipolar or quadrupolar distribution of magnetic fields. We apply the theory of scattering polarization within the formalism of the spherical tensors representation for the density matrix and radiation field. The distribution of linear polarization over the stellar disk for different configurations of the magnetic field is studied and its topology discussed. For an unresolved dipole, the resulting polarization can be expressed in terms of just three functions (of the inclination angle and effective dipole strength), that are calculated numerically and their behaviour discussed. Dipolar and (aligned) quadrupoles are considered in some detail, but the techniques here ---in particular, the extensive use of the spherical tensor formalism for polarization---, can easily be applied to more general field configurations.Comment: To appear in Ap

Scattering of Elastic Waves in a Quasi-one-dimensional Cavity: Theory and Experiment

We study the scattering of torsional waves through a quasi-one-dimensional cavity both, from the experimental and theoretical points of view. The experiment consists of an elastic rod with square cross section. In order to form a cavity, a notch at a certain distance of one end of the rod was grooved. To absorb the waves, at the other side of the rod, a wedge, covered by an absorbing foam, was machined. In the theoretical description, the scattering matrix S of the torsional waves was obtained. The distribution of S is given by Poisson's kernel. The theoretical predictions show an excellent agreement with the experimental results. This experiment corresponds, in quantum mechanics, to the scattering by a delta potential, in one dimension, located at a certain distance from an impenetrable wall