The two gap transitions in Ge1−x_{1-x}Snx_x: effect of non-substitutional complex defects

The existence of non-substitutional $\beta$-Sn defects in Ge$_{1-x}$Sn$_{x}$ was confirmed by emission channeling experiments [Decoster et al., Phys. Rev. B 81, 155204 (2010)], which established that although most Sn enters substitutionally ($\alpha$-Sn) in the Ge lattice, a second significant fraction corresponds to the Sn-vacancy defect complex in the split-vacancy configuration ( $\beta$-Sn ), in agreement with our previous theoretical study [Ventura et al., Phys. Rev. B 79, 155202 (2009)]. Here, we present our electronic structure calculation for Ge$_{1-x}$Sn$_{x}$, including substitutional $\alpha$-Sn as well as non-substitutional $\beta$-Sn defects. To include the presence of non-substitutional complex defects in the electronic structure calculation for this multi-orbital alloy problem, we extended the approach for the purely substitutional alloy by Jenkins and Dow [Jenkins and Dow, Phys. Rev. B 36, 7994 (1987)]. We employed an effective substitutional two-site cluster equivalent to the real non-substitutional $\beta$-Sn defect, which was determined by a Green's functions calculation. We then calculated the electronic structure of the effective alloy purely in terms of substitutional defects, embedding the effective substitutional clusters in the lattice. Our results describe the two transitions of the fundamental gap of Ge$_{1-x}$Sn$_{x}$ as a function of the total Sn-concentration: namely from an indirect to a direct gap, first, and the metallization transition at higher $x$. They also highlight the role of $\beta$-Sn in the reduction of the concentration range which corresponds to the direct-gap phase of this alloy, of interest for optoelectronics applications.Comment: 11 pages, 9 Figure

Normal state electronic properties of LaO1−x_{1-x}Fx_{x}BiS2_{2} superconductors

A good description of the electronic structure of BiS$_{2}$-based superconductors is essential to understand their phase diagram, normal state and superconducting properties. To describe the first reports of normal state electronic structure features from angle resolved photoemission spectroscopy (ARPES) in LaO$_{1-x}$F$_{x}$BiS$_{2}$, we used a minimal microscopic model to study their low energy properties. It includes the two effective tight-binding bands proposed by Usui et al [Phys.Rev.B 86, 220501(R)(2012)], and we added moderate intra- and inter-orbital electron correlations related to Bi-($p_{Y}$, $p_{X}$) and S-($p_{Y}$, $p_{X}$) orbitals. We calculated the electron Green's functions using their equations of motion, which we decoupled in second-order of perturbations on the correlations. We determined the normal state spectral density function and total density of states for LaO$_{1-x}$F$_{x}$BiS$_{2}$, focusing on the description of the k-dependence, effect of doping, and the prediction of the temperature dependence of spectral properties. Including moderate electron correlations, improves the description of the few experimental ARPES and soft X-ray photoemission data available for LaO$_{1-x}$F$_{x}$BiS$_{2}$. Our analytical approximation enabled us to calculate the spectral density around the conduction band minimum at $\vec{k}_{0}=(0.45\pi,0.45\pi)$, and to predict the temperature dependence of the spectral properties at different BZ points, which might be verified by temperature dependent ARPES.Comment: 9 figures. Manuscript accepted in Physica B: Condensed Matter on Jan. 25, 201

Temperature and doping dependence of normal state spectral properties in a two-orbital model for ferropnictides

Using a second-order perturbative Green's functions approach we determined the normal state single-particle spectral function $A(\vec{k},\omega)$ employing a minimal effective model for iron-based superconductors. The microscopic model, used before to study magnetic fluctuations and superconducting properties, includes the two effective tight-binding bands proposed by S.Raghu et al. [Phys. Rev. B 77, 220503 (R) (2008)], and intra- and inter-orbital local electronic correlations, related to the Fe-3d orbitals. Here, we focus on the study of normal state electronic properties, in particular the temperature and doping dependence of the total density of states, $A(\omega)$, and of $A(\vec{k},\omega)$ in different Brillouin zone regions, and compare them to the existing angle resolved photoemission spectroscopy (ARPES) and previous theoretical results in ferropnictides. We obtain an asymmetric effect of electron and hole doping, quantitative agreement with the experimental chemical potential shifts as a function of doping, as well as spectral weight redistributions near the Fermi level as a function of temperature consistent with the available experimental data. In addition, we predict a non-trivial dependence of the total density of states with the temperature, exhibiting clear renormalization effects by correlations. Interestingly, investigating the origin of this predicted behaviour by analyzing the evolution with temperature of the k-dependent self-energy obtained in our approach, we could identify a number of specific Brillouin zone points, none of them probed by ARPES experiments yet, where the largest non-trivial effects of temperature on the renormalization are present.Comment: Manuscript accepted in Physics Letters A on Feb. 25, 201

Normal state magnetotransport properties of β\beta-FeSe superconductors

We present $\beta$-FeSe magnetotransport data, and describe them theoretically. Using a simplified microscopic model with two correlated effective orbitals, we determined the normal state electrical conductivity and Hall coefficient, using Kubo formalism. With model parameters relevant for Fe-chalcogenides, we describe the observed effect of the structural transition on the ab-plane electrical resistivity, as well as on the magnetoresistance. Temperature-dependent Hall coefficient data were measured at 16 Tesla, and their theoretical description improves upon inclusion of moderate electron correlations. We confirm the effect of the structural transition on the electronic structure, finding deformation-induced band splittings comparable to those reported in angle-resolved photoemission.Comment: 6 pages, 5 figure