First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models proposed by Marks and Plass [Phys. Rev. Lett.75, 2172 (1995)], those proposed recently by Erwin [Phys. Rev. Lett.91, 206101 (2003)], and a completely new structure that was found during our structural optimizations. We study in detail the energetics and the structural and electronic properties of the different models. For the two most stable models, we also calculate the change in the surface energy as a function of the content of silicon adatoms for a realistic range of concentrations. Our new model is the energetically most favorable in the range of low adatom concentrations, while Erwin's "5x2" model becomes favorable for larger adatom concentrations. The crossing between the surface energies of both structures is found close to 1/2 adatoms per 5x2 unit cell, i.e. near the maximum adatom coverage observed in the experiments. Both models, the new structure and Erwin's "5x2" model, seem to provide a good description of many of the available experimental data, particularly of the angle-resolved photoemission measurements

Crossover between distinct mechanisms of microwave photoresistance in bilayer systems

We report on temperature-dependent magnetoresistance measurements in balanced double quantum wells exposed to microwave irradiation for various frequencies. We have found that the resistance oscillations are described by the microwave-induced modification of electron distribution function limited by inelastic scattering (inelastic mechanism), up to a temperature of T*~4 K. With increasing temperature, a strong deviation of the oscillation amplitudes from the behavior predicted by this mechanism is observed, presumably indicating a crossover to another mechanism of microwave photoresistance, with similar frequency dependence. Our analysis shows that this deviation cannot be fully understood in terms of contribution from the mechanisms discussed in theory.Comment: 7 pages, 4 figure

Chandra and optical/IR observations of CXOJ1415.2+3610, a massive, newly discovered galaxy cluster at z~1.5

(Abridged) We report the discovery of CXO J1415.2+3610, a distant (z~1.5) galaxy cluster serendipitously detected in a deep, high-resolution Chandra observation targeted to study the cluster WARP J1415.1+3612 at z=1.03. This is the highest-z cluster discovered with Chandra so far. Moreover, the total exposure time of 280 ks with ACIS-S provides the deepest X-ray observation currently achieved on a cluster at z>1.5. We perform an X-ray spectral fit of the extended emission of the intracluster medium (ICM) with XSPEC, and we detect at a 99.5% confidence level the rest frame 6.7-6.9 keV Iron K_\alpha line complex, from which we obtain z_X=1.46\pm0.025. The analysis of the z-3.6\mu m color-magnitude diagram shows a well defined sequence of red galaxies within 1' from the cluster X-ray emission peak with a color range [5 < z-3.6 \mu m < 6]. The photometric redshift obtained by spectral energy distribution (SED) fitting is z_phot=1.47\pm 0.25. After fixing the redshift to z=1.46, we perform the final spectral analysis and measure the average gas temperature with a 20% error, kT=5.8^{+1.2}_{-1.0} keV, and the Fe abundance Z_Fe = 1.3_{-0.5}^{+0.8}Z_\odot. We fit the background subtracted surface brightness with a single beta--model out to 35" and derive the deprojected electron density profile. The ICM mass is 1.09_{-0.2}^{+0.3}\times 10^{13} M_\odot within 300 kpc. The total mass is M_{2500}= 8.6_{-1.7}^{+2.1} \times 10 ^{13} M_\odot for R_{2500}=(220\pm 55) kpc. Extrapolating the profile at larger radii we find M_{500}= 2.1_{-0.5}^{+0.7} \times 10 ^{14} M_\odot for R_{500} = 510_{-50}^{+55}$ kpc. This analysis establishes CXOJ1415.2+3610 as one of the best characterized distant galaxy clusters based on X-ray data alone.Comment: 12 pages, 9 figures, A\&A in press, minor modifications in the tex

Structural models for the Si(553)-Au atomic chain reconstruction

Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions could be increased. To this end, it is necessary to understand in detail the origin of this surface band. A first step is the determination of the structure of the reconstruction. We present here a study of several structural models using first-principles density functional calculations. Our models are based on a plausible analogy with the similar and better known Si(557)-Au surface, and compared against the sole structure proposed to date for the Si(553)-Au system [Crain JN et al., 2004 Phys. Rev. B 69 125401 ]. Results for the energetics and the band structures are given. Lines for the future investigation are also sketched

Magnetoresistance oscillations in multilayer systems - triple quantum wells

Magnetoresistance of two-dimensional electron systems with several occupied subbands oscillates owing to periodic modulation of the probability of intersubband transitions by the quantizing magnetic field. In addition to previous investigations of these magneto-intersubband (MIS) oscillations in two-subband systems, we report on both experimental and theoretical studies of such a phenomenon in three-subband systems realized in triple quantum wells. We show that the presence of more than two subbands leads to a qualitatively different MIS oscillation picture, described as a superposition of several oscillating contributions. Under a continuous microwave irradiation, the magnetoresistance of triple-well systems exhibits an interference of MIS oscillations and microwaveinduced resistance oscillations. The theory explaining these phenomena is presented in the general form, valid for an arbitrary number of subbands. A comparison of theory and experiment allows us to extract temperature dependence of quantum lifetime of electrons and to confirm the applicability of the inelastic mechanism of microwave photoresistance for the description of magnetotransport in multilayer systems.Comment: 10 pages, 5 figure

Envelhecimento acelerado de aguardentes vínicas na presença de fragmentos de madeira. Influência nos compostos odorantes

A tecnologia de envelhecimento tradicional, que consiste na colocação da aguardente vínica em vasilhas de madeira durante vários anos, é uma técnica morosa e onerosa. Assim, têm vindo a ser introduzidas e desenvolvidas novas técnicas, com o intuito de optimizar o processo e reduzir os custos. Uma dessas novas técnicas consiste em introduzir pedaços de madeira (aparas, toros ou outras formas) na bebida a envelhecer, condicionada em depósitos de inox. Têm sido realizados muitos estudos em vinhos, mas em aguardentes a experimentação é escassa [1, 2]. Assim, este trabalho teve como objectivo avaliar a influência da utilização de alternativas ao envelhecimento de aguardentes em vasilhas de madeira, na composição química das aguardentes obtidas, dando particular atenção aos compostos odorantes provenientes da madeira. Para tal, uma mesma aguardente vínica da Lourinhã foi submetida a um processo de envelhecimento, com três formas de madeira: aguardente colocada em vasilha de madeira (V), aguardente colocada em vasilha de inox com introdução de madeira sob a forma de dominós (D) e aguardente colocada em vasilha de inox com introdução de madeira sob a forma de tábuas (T), tendo sido colhidas amostras de aguardente, ao fim de 180 dias de envelhecimento, para análise e quantificação dos compostos odorantes. Os resultados obtidos mostram que a forma da madeira teve um efeito altamente significativo na maioria dos compostos analisados. No caso dos compostos odorantes derivados da lenhina da madeira (fenois voláteis e vanilina), os teores mais elevados foram encontrados nas aguardentes envelhecidas na presença de fragmentos (dominós ou tábuas), enquanto para os compostos odorantes derivados das hemiceluloses da madeira (ácido acético e aldeídos furânicos) os teores mais elevados foram determinados nas aguardentes envelhecidas em vasilha de madeira. Os resultados deste trabalho sugerem a possibilidade de diferenciação química das aguardentes, em função da tecnologia de envelhecimento

Double non-equivalent chain structure on vicinal Si(557)-Au surface

We study electronic and topographic properties of the vicinal Si(557)-Au surface using scanning tunneling microscopy and reflection of high energy electron diffraction technique. STM data reveal double wire structures along terraces. Moreover behavior of the voltage dependent STM tip - surface distance is different in different chains. While the one chain shows oscillations of the distance which are sensitive to the sign of the voltage bias, the oscillations in the other chain remain unchanged with respect to the positive/negative biases. This suggests that one wire has metallic character while the other one - semiconducting. The experimental results are supplemented by theoretical calculations within tight binding model suggesting that the observed chains are made of different materials, one is gold and the other one is silicon chain.Comment: 9 pages, 12 figures, accepted for publication in Phys. Rev.

Different origin of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N

The mechanism for the ferromagnetic order of (Ga,Mn)As and (Ga,Mn)N is extensively studied over a vast range of Mn concentrations. We calculate the electronic structures of these materials using density functional theory in both the local spin density approximation and the LDA+U scheme, that we have now implemented in the code SIESTA. For (Ga,Mn)As, the LDA+U approach leads to a hole mediated picture of the ferromagnetism, with an exchange constant $N\beta$ =~ -2.8 eV. This is smaller than that obtained with LSDA, which overestimates the exchange coupling between Mn ions and the As $p$ holes. In contrast, the ferromagnetism in wurtzite (Ga,Mn)N is caused by the double-exchange mechanism, since a hole of strong $d$ character is found at the Fermi level in both the LSDA and the LDA+U approaches. In this case the coupling between the Mn ions decays rapidly with the Mn-Mn separation. This suggests a two phases picture of the ferromagnetic order in (Ga,Mn)N, with a robust ferromagnetic phase at large Mn concentration coexisting with a diluted weak ferromagnetic phase.Comment: 12 pages, 11 figure

Thermally activated intersubband scattering and oscillating magnetoresistance in quantum wells

Experimental studies of magnetoresistance in high-mobility wide quantum wells reveal oscillations which appear with an increase in temperature to 10 K and whose period is close to that of Shubnikov-de Haas oscillations. The observed phenomenon is identified as magnetointersubband oscillations caused by the scattering of electrons between two occupied subbands and the third subband which becomes occupied as a result of thermal activation. These small-period oscillations are less sensitive to thermal suppression than the largeperiod magnetointersubband oscillations caused by the scattering between the first and the second subbands. Theoretical study, based on consideration of electron scattering near the edge of the third subband, gives a reasonable explanation of our experimental findings.Comment: 9 pages, 5 figure