Van der Waals effects on grazing incidence fast atom diffraction for H/LiF(001)

We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from Density Functional Theory calculations with a semi-quantum treatment of the dynamics. We analyze simulated diffraction patterns in terms of the incidence channel, the impact energy associated with the motion normal to the surface, and the relevance of Van der Waals (VdW) interactions. We then contrast our simulations with experimental patterns for different incidence conditions. Our most important finding is that, for normal energies lower than 0.5 eV and incidence along the channel, the inclusion of Van der Waals interactions in our potential energy surface yields a greatly improved accord between simulations and experiments. This agreement strongly suggests a non-negligible role of Van der Waals interactions in H/LiF(001) GIFAD in the low-to-intermediate normal energy regime

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

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

The effect of Coulomb interaction at ferromagnetic-paramagnetic metallic perovskite junctions

We study the effect of Coulomb interactions in transition metal oxides junctions. In this paper we analyze charge transfer at the interface of a three layer ferromagnetic-paramagnetic-ferromagnetic metallic oxide system. We choose a charge model considering a few atomic planes within each layer and obtain results for the magnetic coupling between the ferromagnetic layers. For large number of planes in the paramagnetic spacer we find that the coupling oscillates with the same period as in RKKY but the amplitude is sensitive to the Coulomb energy. At small spacer thickness however, large differences may appear as function of : the number of electrons per atom in the ferromagnetics and paramagnetics materials, the dielectric constant at each component, and the charge defects at the interface plane emphasizing the effects of charge transfer.Comment: tex file and 7 figure

First-Principles Approach to Electrorotation Assay

We have presented a theoretical study of electrorotation assay based on the spectral representation theory. We consider unshelled and shelled spheroidal particles as an extension to spherical ones. From the theoretical analysis, we find that the coating can change the characteristic frequency at which the maximum rotational angular velocity occurs. The shift in the characteristic frequency is attributed to a change in the dielectric properties of the bead-coating complex with respect to those of the uncoated particles. By adjusting the dielectric properties and the thickness of the coating, it is possible to obtain good agreement between our theoretical predictions and the assay data.Comment: 17 pages, 4 eps figures; minor revisions, accepted for publications by J. Phys.: Condens. Matte

Electrorotation of a pair of spherical particles

We present a theoretical study of electrorotation (ER) of two spherical particles under the action of a rotating electric field. When the two particles approach and finally touch, the mutual polarization interaction between the particles leads to a change in the dipole moment of the individual particle and hence the ER spectrum, as compared to that of the well-separated particles. The mutual polarization effects are captured by the method of multiple images. From the theoretical analysis, we find that the mutual polarization effects can change the characteristic frequency at which the maximum angular velocity of electrorotation occurs. The numerical results can be understood in the spectral representation theory.Comment: Minor revisions; accepted by Phys. Rev.

A Compromise between Neutrino Masses and Collider Signatures in the Type-II Seesaw Model

A natural extension of the standard $SU(2)_{\rm L} \times U(1)_{\rm Y}$ gauge model to accommodate massive neutrinos is to introduce one Higgs triplet and three right-handed Majorana neutrinos, leading to a $6\times 6$ neutrino mass matrix which contains three $3\times 3$ sub-matrices $M_{\rm L}$, $M_{\rm D}$ and $M_{\rm R}$. We show that three light Majorana neutrinos (i.e., the mass eigenstates of $\nu_e$, $\nu_\mu$ and $\nu_\tau$) are exactly massless in this model, if and only if $M_{\rm L} = M_{\rm D} M_{\rm R}^{-1} M_{\rm D}^T$ exactly holds. This no-go theorem implies that small but non-vanishing neutrino masses may result from a significant but incomplete cancellation between $M_{\rm L}$ and $M_{\rm D} M_{\rm R}^{-1} M_{\rm D}^T$ terms in the Type-II seesaw formula, provided three right-handed Majorana neutrinos are of ${\cal O}(1)$ TeV and experimentally detectable at the LHC. We propose three simple Type-II seesaw scenarios with the $A_4 \times U(1)_{\rm X}$ flavor symmetry to interpret the observed neutrino mass spectrum and neutrino mixing pattern. Such a TeV-scale neutrino model can be tested in two complementary ways: (1) searching for possible collider signatures of lepton number violation induced by the right-handed Majorana neutrinos and doubly-charged Higgs particles; and (2) searching for possible consequences of unitarity violation of the $3\times 3$ neutrino mixing matrix in the future long-baseline neutrino oscillation experiments.Comment: RevTeX 19 pages, no figure

Comments on alternative calculations of the broadening of spectral lines of neutral sodium by H-atom collisions

With the exception of the sodium D-lines recent calculations of line broadening cross-sections for several multiplets of sodium by Leininger et al (2000) are in substantial disagreement with cross-sections interpolated from the tables of Anstee and O'Mara (1995) and Barklem and O'Mara (1997). The discrepancy is as large as a factor of three for the 3p-4d multiplet. The two theories are tested by using the results of each to synthesize lines in the solar spectrum. It is found that generally the data from the theory of Anstee, Barklem and O'Mara produce the best match to the observed solar spectrum. It is found, using a simple model for reflection of the optical electron by the potential barrier between the two atoms, that the reflection coefficient is too large for avoided crossings with the upper states of subordinate lines to contribute to line broadening, supporting the neglect of avoided ionic crossings by Anstee, Barklem and O'Mara for these lines. The large discrepancies between the two sets of calculations is a result of an approximate treatment of avoided ionic crossings for these lines by Leininger et al (2000).Comment: 18 pages, 5 ps figures included, to appear in J Phys B: At. Mol. Opt. Phy

Keck Hires Observations of the QSO First J104459.6+365605: Evidence for a Large Scale Outflow

This paper presents an analysis of a Keck HIRES spectrum of the QSO FIRST J104459.6+365605. The line of sight towards the QSO contains two clusters of outflowing clouds that give rise to broad blue shifted absorption lines. The outflow velocities of the clouds range from -200 to -1200 km/s and from -3400 to -5200 km/s, respectively. The width of the individual absorption lines ranges from 50 to more than 1000 km/s. The most prominent absorption lines are those of Mg II, Mg I, and Fe II. The low ionization absorption lines occur at the same velocities as the most saturated Mg II lines, showing that the Fe II, Mg I and Mg II line forming regions must be closely associated. Many absorption lines from excited states of Fe II are present, allowing a determination of the population of several low lying energy levels. From this we determine an electron density in the Fe II line forming regions of 4000 per cubic cm. Modelling the ionization state of the absorbing gas with this value of the electron density as a constraint, we find that the distance between the Fe II and Mg I line forming region and the continuum source is of order 700 parsec. From the correspondence in velocity between the Fe II, Mg I and Mg II lines we infer that the Mg II lines must be formed at the same distance. The Mg II absorption fulfills the criteria for Broad Absorption Lines defined by Weymann et al. (1991). This large distance is surprising, since BALs are generally thought to be formed in outflows at a much smaller distance from the nucleus.Comment: 34 pages, 11 figures. Accepted by The Astrophysical Journa