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

Mott-Hubbard quantum criticality in paramagnetic CMR pyrochlores

We present a correlated {\it ab initio} description of the paramagnetic phase of Tl$_2$Mn$_2$O$_7$, employing a combined local density approximation (LDA) with multiorbital dynamical mean field theory (DMFT) treatment. We show that the insulating state observed in this colossal magnetoresistance (CMR) pyrochlore is determined by strong Mn intra- and inter-orbital local electron-electron interactions. Hybridization effects are reinforced by the correlation-induced spectral weight transfer. Our result coincides with optical conductivity measurements, whose low energy features are remarkably accounted for by our theory. Based on this agreement, we study the disorder-driven insulator-metal transition of doped compounds, showing the proximity of Tl$_2$Mn$_2$O$_7$ to quantum phase transitions, in agreement with recent measurements.Comment: 4 pages, 4 figure

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

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 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

On the alumina dust production in the winds of O-rich Asymptotic Giant Branch stars

The O-rich Asymptotic Giant Branch (AGB) stars experience strong mass loss with efficient dust condensation and they are major sources of dust in the interstellar medium. Alumina dust (Al$_2$O$_3$) is an important dust component in O-rich circumstellar shells and it is expected to be fairly abundant in the winds of the more massive and O-rich AGB stars. By coupling AGB stellar nucleosynthesis and dust formation, we present a self-consistent exploration on the Al$_2$O$_3$ production in the winds of AGB stars with progenitor masses between $\sim$3 and 7 M$_{\odot}$ and metallicities in the range 0.0003 $\le$ Z $\le$ 0.018. We find that Al$_2$O$_3$ particles form at radial distances from the centre between $\sim2$ and 4 R$_*$ (depending on metallicity), which is in agreement with recent interferometric observations of Galactic O-rich AGB stars. The mass of Al$_2$O$_3$ dust is found to scale almost linearly with metallicity, with solar metallicity AGBs producing the highest amount (about 10$^{-3}$ M$_{\odot}$) of alumina dust. The Al$_2$O$_3$ grain size decreases with decreasing metallicity (and initial stellar mass) and the maximum size of the Al$_2$O$_3$ grains is $\sim$0.075 $\mu m$ for the solar metallicity models. Interestingly, the strong depletion of gaseous Al observed in the low-metallicity HBB AGB star HV 2576 seems to be consistent with the formation of Al$_2$O$_3$ dust as predicted by our models. We suggest that the content of Al may be used as a mass (and evolutionary stage) indicator in AGB stars experiencing HBB.Comment: 13 pages, 8 figures, accepted for publication in MNRA

AGB stars in the SMC: evolution and dust properties based on Spitzer observations

We study the population of asymptotic giant branch (AGB) stars in the Small Magellanic Cloud (SMC) by means of full evolutionary models of stars of mass 1Msun < M < 8Msun, evolved through the thermally pulsing phase. The models also account for dust production in the circumstellar envelope. We compare Spitzer infrared colours with results from theoretical modelling. We show that ~75% of the AGB population of the SMC is composed by scarcely obscured objects, mainly stars of mass M < 2.5Msun at various metallicity, formed between 700 Myr and 5 Gyr ago; ~ 70% of these sources are oxygen--rich stars, while ~ 30% are C-stars. The sample of the most obscured AGB stars, accounting for ~ 25% of the total sample, is composed almost entirely by carbon stars. The distribution in the colour-colour ([3.6]-[4.5], [5.8]-[8.0]) and colour-magnitude ([3.6]-[8.0], [8.0]) diagrams of these C-rich objects, with a large infrared emission, traces an obscuration sequence, according to the amount of carbonaceous dust in their surroundings. The overall population of C-rich AGB stars descends from 1.5-2Msun stars of metallicity Z=0.004, formed between 700 Myr and 2 Gyr ago, and from lower metallicity objects, of mass below 1.5Msun, 2-5 Gyr old. We also identify obscured oxygen-rich stars (M ~ 4-6Msun) experiencing hot bottom burning. The differences between the AGB populations of the SMC and LMC are also commented.Comment: 18, pages, 11 figures, accepted for publication on MNRA

Non-substitutional single-atom defects in the Ge_(1-x)Sn_x alloy

Ge_(1-x)Sn_x alloys have proved difficult to form at large x, contrary to what happens with other group IV semiconductor combinations. However, at low x they are typical examples of well-behaved substitutional compounds, which is desirable for harnessing the electronic properties of narrow band semiconductors. In this paper, we propose the appearance of another kind of single-site defect ($\beta-Sn$), consisting of a single Sn atom in the center of a Ge divacancy, that may account for these facts. Accordingly, we examine the electronic and structural properties of these alloys by performing extensive numerical ab-initio calculations around local defects. The results show that the environment of the $\beta$ defect relaxes towards a cubic octahedral configuration, facilitating the nucleation of metallic white tin and its segregation, as found in amorphous samples. Using the information stemming from these local defect calculations, we built a simple statistical model to investigate at which concentration these $\beta$ defects can be formed in thermal equilibrium. These results agree remarkably well with experimental findings, concerning the critical concentration above which the homogeneous alloys cannot be formed at room temperature. Our model also predicts the observed fact that at lower temperature the critical concentration increases. We also performed single site effective-field calculations of the electronic structure, which further support our hypothesis.Comment: 12 pages, 1 table, 16 figure

Dissecting the Spitzer color-magnitude diagrams of extreme LMC AGB stars

We trace the full evolution of low- and intermediate-mass stars ($1 M_{\odot} \leq M \leq 8M_{\odot}$) during the Asymptotic Giant Branch (AGB) phase in the {\it Spitzer} two-color and color-magnitude diagrams. We follow the formation and growth of dust particles in the circumstellar envelope with an isotropically expanding wind, in which gas molecules impinge upon pre--existing seed nuclei, favour their growth. These models are the first able to identify the main regions in the {\it Spitzer} data occupied by AGB stars in the Large Magellanic Cloud (LMC). The main diagonal sequence traced by LMC extreme stars in the [3.6]-[4.5] vs. [5.8]-[8.0] and [3.6]-[8.0] vs. [8.0] planes are nicely fit by carbon stars models; it results to be an evolutionary sequence with the reddest objects being at the final stages of their AGB evolution. The most extreme stars, with [3.6]-[4.5] $>$ 1.5 and [3.6]-[8.0] $>$ 3, are 2.5-3 $M_{\odot}$ stars surrounded by solid carbon grains. In higher mass ($>3 M_{\odot}$) models dust formation is driven by the extent of Hot Bottom Burning (HBB) - most of the dust formed is in the form of silicates and the maximum obscuration phase by dust particles occurs when the HBB experienced is strongest, before the mass of the envelope is considerably reduced.Comment: 5 pages, 2 figures, accepted for publication in MNRAS Letter