Pair-distribution functions of the two-dimensional electron gas

Based on its known exact properties and a new set of extensive fixed-node reptation quantum Monte Carlo simulations (both with and without backflow correlations, which in this case turn out to yield negligible improvements), we propose a new analytical representation of (i) the spin-summed pair-distribution function and (ii) the spin-resolved potential energy of the ideal two-dimensional interacting electron gas for a wide range of electron densities and spin polarization, plus (iii) the spin-resolved pair-distribution function of the unpolarized gas. These formulae provide an accurate reference for quantities previously not available in analytic form, and may be relevant to semiconductor heterostructures, metal-insulator transitions and quantum dots both directly, in terms of phase diagram and spin susceptibility, and indirectly, as key ingredients for the construction of new two-dimensional spin density functionals, beyond the local approximation.Comment: 12 pages, 10 figures; misprints correcte

Difference image analysis: The interplay between the photometric scale factor and systematic photometric errors

Context: Understanding the source of systematic errors in photometry is essential for their calibration. Aims: We investigate how photometry performed on difference images can be influenced by errors in the photometric scale factor. Methods: We explore the equations for difference image analysis (DIA) and we derive an expression describing how errors in the difference flux, the photometric scale factor and the reference flux are propagated to the object photometry. Results: We find that the error in the photometric scale factor is important, and while a few studies have shown that it can be at a significant level, it is currently neglected by the vast majority of photometric surveys employing DIA. Conclusions: Minimising the error in the photometric scale factor, or compensating for it in a post-calibration model, is crucial for reducing the systematic errors in DIA photometry.Comment: Accepted A&

Unified modelling of the thermoelectric properties in SrTiO3

Thermoelectric materials are opening a promising pathway to address energy conversion issues governed by a competition between thermal and electronic transport. Improving the efficiency is a difficult task, a challenge that requires new strategies to unearth optimized compounds. We present a theory of thermoelectric transport in electron doped SrTiO3, based on a realistic tight binding model that includes relevant scattering processes. We compare our calculations against a wide panel of experimental data, both bulk and thin films. We find a qualitative and quantitative agreement over both a wide range of temperatures and carrier concentrations, from light to heavily doped. Moreover, the results appear insensitive to the nature of the dopant La, B, Gd and Nb. Thus, the quantitative success found in the case of SrTiO3, reveals an efficient procedure to explore new routes to improve the thermoelectric properties in oxides.Comment: 5 figures, manuscript submitte

Electrons and phonons in the ternary alloy CaAl2−x_{2-x}Six_x} as a function of composition

We report a detailed first-principles study of the structural, electronic and vibrational properties of the superconducting C$_{32}$ phase of the ternary alloy CaAl$_{2-x}$Si$_x$, both in the experimental range $0.6 \leq x \leq 1.2$, for which the alloy has been synthesised, and in the theoretical limits of high aluminium and high silicon concentration. Our results indicate that, in the experimental range, the dependence of the electronic bands on composition is well described by a rigid-band model, which breaks down outside this range. Such a breakdown, in the (theoretical) limit of high aluminium concentration, is connected to the appearance of vibrational instabilities, and results in important differences between CaAl$_2$ and MgB$_2$. Unlike MgB$_2$, the interlayer band and the out-of-plane phonons play a major role on the stability and superconductivity of CaAlSi and related C$_{32}$ intermetallic compounds

Accurate mass measurements of 26^{26}Ne, 26−30^{26-30}Na, 29−33^{29-33}Mg performed with the {\sc Mistral} spectrometer

The minuteness of the nuclear binding energy requires that mass measurements be highly precise and accurate. Here we report on new measurements $^{29-33}$Mg and $^{26}$Na performed with the {\sc Mistral} mass spectrometer at {\sc Cern}'s {\sc Isolde} facility. Since mass measurements are prone to systematic errors, considerable effort has been devoted to their evaluation and elimination in order to achieve accuracy and not only precision. We have therefore conducted a campaign of measurements for calibration and error evaluation. As a result, we now have a satisfactory description of the {\sc Mistral} calibration laws and error budget. We have applied our new understanding to previous measurements of $^{26}$Ne, $^{26-30}$Na and $^{29,32}$Mg for which re-evaluated values are reported.Comment: submitted to Nuclear Physics

Monte Carlo approach of the islanding of polycrystalline thin films

We computed by a Monte Carlo method derived from the Solid on Solid model, the evolution of a polycrystalline thin film deposited on a substrate during thermal treatment. Two types of substrates have been studied: a single crystalline substrate with no defects and a single crystalline substrate with defects. We obtain islands which are either flat (i.e. with a height which does not overcome a given value) or grow in height like narrow towers. A good agreement was found regarding the morphology of numerical nanoislands at equilibrium, deduced from our model, and experimental nanoislands resulting from the fragmentation of YSZ thin films after thermal treatment.Comment: 20 pages, 7 figure

Local-spin-density functional for multideterminant density functional theory

Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range coulombic tail. This allows us to construct an analytic local-spin-density exchange-correlation functional appropriate to new, multideterminantal versions of the density functional theory, where quantum chemistry and approximate exchange-correlation functionals are combined to optimally describe both long- and short-range electron correlations.Comment: revised version, ti appear in PR

A local density functional for the short-range part of the electron-electron interaction

Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a diffusion Monte Carlo method, the ground-state energy of a uniform electron gas with a modified, short-range-only electron-electron interaction \erfc(\mu r)/r, for different values of the cutoff parameter $\mu$ and of the electron density. After deriving some exact limits, we propose an analytic representation of the correlation energy which accurately fits our Monte Carlo data and also includes, by construction, these exact limits, thus providing a reliable ``short-range local-density functional''.Comment: 7 pages, 3 figure