Electronic structure and magnetic properties of metallocene multiple-decker sandwich nanowires

We present a study of the electronic and magnetic properties of the multiple-decker sandwich nanowires ($CP-M$) composed of cyclopentadienyl (CP) rings and 3d transition metal atoms (M=Ti to Ni) using first-principles techniques. We demonstrate using Density Functional Theory that structural relaxation play an important role in determining the magnetic ground-state of the system. Notably, the computed magnetic moment is zero in $CP-Mn$, while in $CP-V$ a significant turn-up in magnetic moment is evidenced. Two compounds show a half-metallic ferromagnetic ground state $CP-Fe/Cr$ with a gap within minority/majority spin channel. In order to study the effect of electronic correlations upon the half-metallic ground states in $CP-Cr$, we introduce a simplified three-bands Hubbard model which is solved within the Variational Cluster Approach. We discuss the results as a function of size of the reference cluster and the strength of average Coulomb $U$ and exchange $J$ parameters. Our results demonstrate that for the range of studied parameters $U=2-4eV$ and $J=0.6-1.2eV$ the half-metallic character is not maintained in the presence of local Coulomb interactions.Comment: 9 pages, 9 figures, submited to PR

Electric field response of strongly correlated one-dimensional metals: a Bethe-Ansatz density functional theory study

We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe-Ansatz local density approximation (BALDA) to the density functional theory formulation of the Hubbard model. This is capable of describing both Luttinger liquid and Mott-insulator correlations. The BALDA calculated values for the static linear polarizability are compared with those obtained by numerically accurate methods, such as exact (Lanczos) diagonalization and the density matrix renormalization group, over a broad range of parameters. In general BALDA linear polarizabilities are in good agreement with the exact results. The response of the exact exchange and correlation potential is found to point in the same direction of the perturbing potential. This is well reproduced by the BALDA approach, although the fine details depend on the specific parameterization for the local approximation. Finally we provide a numerical proof for the non-locality of the exact exchange and correlation functional.Comment: 8 pages and 8 figure

Urban mobility demand profiles: Time series for cars and bike-sharing use as a resource for transport and energy modeling

The transport sector is currently facing a significant transition, with strong drivers including decarbonization and digitalization trends, especially in urban passenger transport. The availability of monitoring data is at the basis of the development of optimization models supporting an enhanced urban mobility, with multiple benefits including lower pollutants and CO2 emissions, lower energy consumption, better transport management and land space use. This paper presents two datasets that represent time series with a high temporal resolution (five-minute time step) both for vehicles and bike sharing use in the city of Turin, located in Northern Italy. These high-resolution profiles have been obtained by the collection and elaboration of available online resources providing live information on traffic monitoring and bike sharing docking stations. The data are provided for the entire year 2018, and they represent an interesting basis for the evaluation of seasonal and daily variability patterns in urban mobility. These data may be used for different applications, ranging from the chronological distribution of mobility demand, to the estimation of passenger transport flows for the development of transport models in urban contexts. Moreover, traffic profiles are at the basis for the modeling of electric vehicles charging strategies and their interaction with the power grid

A method for characterizing the stability of light sources

We describe a method for measuring small fluctuations in the intensity of a laser source with a resolution of 10⁻⁴. The current signal generated by a PIN diode is passed to a front-end electronics that discriminates the AC from the DC components, which are physically separated and propagated along circuit paths with different gains. The gain long the AC signal path is set one order of magnitude larger than that along the DC signal path in such a way to optimize the measurement dynamic range. We then derive the relative fluctuation signal by normalizing the input-referred AC signal component to its input-referred DC counterpart. In this way the fluctuation of the optical signal waveform relative to the mean power of the laser is obtained. A "Noise-Scattering-Pattern method" and a "Signal-Power-Spectrum method" are then used to analyze the intensity fluctuations from three different solid-state lasers. This is a powerful tool for the characterization of the intensity stability of lasers. Applications are discussed

Self-interaction errors in density functional calculations of electronic transport

All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction greatly improves the agreement with experiment for the prototype Au/dithiolated-benzene/Au junction.Comment: 4 pages. Also available at http://www.smeagol.tcd.i

Suppression of Giant Magnetoresistance by a superconducting contact

We predict that current perpendicular to the plane (CPP) giant magnetoresistance (GMR) in a phase-coherent magnetic multilayer is suppressed when one of the contacts is superconducting. This is a consequence of a superconductivity-induced magneto-resistive (SMR) effect, whereby the conductance of the ferromagnetically aligned state is drastically reduced by superconductivity. To demonstrate this effect, we compute the GMR ratio of clean (Cu/Co)_nCu and (Cu/Co)_nPb multilayers, described by an ab-initio spd tight binding Hamiltonian. By analyzing a simpler model with two orbitals per site, we also show that the suppression survives in the presence of elastic scattering by impurities.Comment: 5 pages, 4 figures. Submitted to PR

Machine Learning Predictions of High-Curie-Temperature Materials

Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging because of the large number of candidates and the cost of fabricating and testing them. Using the two largest known data sets of experimental Curie temperatures, we develop machine-learning models to make rapid $T_\mathrm{C}$ predictions solely based on the chemical composition of a material. We train a random forest model and a $k$-NN one and predict on an initial dataset of over 2,500 materials and then validate the model on a new dataset containing over 3,000 entries. The accuracy is compared for multiple compounds' representations ("descriptors") and regression approaches. A random forest model provides the most accurate predictions and is not improved by dimensionality reduction or by using more complex descriptors based on atomic properties. A random forest model trained on a combination of both datasets shows that cobalt-rich and iron-rich materials have the highest Curie temperatures for all binary and ternary compounds. An analysis of the model reveals systematic error that causes the model to over-predict low-$T_\mathrm{C}$ materials and under-predict high-$T_\mathrm{C}$ materials. For exhaustive searches to find new high-$T_\mathrm{C}$ materials, analysis of the learning rate suggests either that much more data is needed or that more efficient descriptors are necessary.Comment: 9 pages, 11 figures, accepted to Applied Physics Letters, special issue "Accelerate Materials Discovery and Phenomena

Carrier induced ferromagnetism in diluted magnetic semi-conductors

We present a theory for carrier induced ferromagnetism in diluted magnetic semi-conductor (DMS). Our approach treats on equal footing quantum fluctuations within the RPA approximation and disorder within CPA. This method allows for the calculation of $T_c$, magnetization and magnon spectrum as a function of hole, impurity concentration and temperature. It is shown that, sufficiently close to $T_c$, and within our decoupling scheme (Tyablicov type) the CPA for the itinerant electron gas reduces to the Virtual Crystal Approximation. This allows, in the low impurity concentration and low density of carriers to provide analytical expression for $T_c$. For illustration, we consider the case of $Ga_{1-c}Mn_{c}As$ and compare our results with available experimental data.Comment: 5 figures included. to appear in Phys. Rev. B (brief report

Spin interactions of interstitial Mn ions in ferromagnetic GaMnAs

The recently reported Rutherford backscattering and particle-induced X-ray emission experiments have revealed that in low-temperature MBE grown GaMnAs a significant part of the incorporated Mn atoms occupies tetrahedral interstitial sites in the lattice. Here we study the magnetic properties of these interstitial ions. We show that they do not participate in the hole-induced ferromagnetism. Moreover, Mn interstitial double donors may form pairs with the nearest substitutional Mn acceptors - our calculations evidence that the spins in such pairs are antiferromagnetically coupled by the superexchange. We also show that for the Mn ion in the other, hexagonal, interstitial position (which seems to be the case in the GaMnBeAs samples) the p-d interactions with the holes, responsible for the ferromagnetism, are very much suppressed.Comment: 4 pages, 3 figures, submitted to PR