arXiv subjects

Simone Manti

Publications and source records attributed to Simone Manti.

22 records · Page 2Linked to original sources

arXiv2023

Cancellation effects as a fingerprint of quantum collapse models at atomic scale

In this work the spontaneous electromagnetic radiation from atomic systems, induced by dynamical wave-function collapse, is investigated in the X-rays domain. Strong departures are evidenced with respect to the simple cases considered until now in the literature, in which the emission is either perfectly coherent (protons in the same nuclei) or incoherent (electrons). In this low-energy regime the spontaneous radiation rate strongly depends on the atomic species under investigation and, for the first time, is found to depend on the specific collapse model.

quant-ph↗

arXiv2023

Detecting Iron Oxidation States in Liquids with the VOXES Bragg Spectrometer

Determining the oxidation states of metals assumes great importance in various applications because a variation in the oxidation number can drastically influence the material properties. As an example, this becomes evident in edible liquids like wine and oil, where a change in the oxidation states of the contained metals can significantly modify both the overall quality and taste. To this end, here we present the MITIQO project, which aims to identify oxidation states of metals in edible liquids utilizing X-ray emission with Bragg spectroscopy. This is achieved using the VOXES crystal spectrometer, developed at INFN National Laboratories of Frascati (LNF), employing mosaic crystal (HAPG) in the Von Hamos configuration. This combination allow us to work with effective source sizes of up to a few millimeters and improves the typical low efficiency of Bragg spectroscopy, a crucial aspect when studying liquids with low metal concentration. Here we showcase the concept behind MITIQO, for a liquid solution containing oxidized iron. We performed several high-resolution emission spectra measurements, for the liquid and for different powdered samples containing oxidized and pure iron. By looking at the spectral features of the iron's K$β$ emission lineshape, we were able to obtain, for a liquid, a result consistent with the oxidized iron powders and successfully quantifying the effect of oxidation.

physics.app-ph↗

arXiv2023

Exploring and machine learning structural instabilities in 2D materials

We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the phonon frequencies at the center and boundary of the Brillouin zone (BZ). This analysis represents a validation of the DS test employed by the Computational 2D Materials Database (C2DB). For 137 dynamically unstable 2D crystals, we displace the atoms along an unstable mode and relax the structure. This procedure yields a dynamically stable crystal in 49 cases. The elementary properties of these new structures are characterised using the C2DB workflow, and it is found that their properties can differ significantly from those of the original unstable crystals, e.g. band gaps are opened by 0.3 eV on average. All the crystal structures and properties are available in the C2DB. Finally, we train a classification model on the DS data for 3295 2D materials in the C2DB using a representation encoding the electronic structure of the crystal. We obtain an excellent receiver operating characteristic (ROC) curve with an area under the curve (AUC) of 0.90, showing that the classification model can drastically reduce computational efforts in high-throughput studies.

cond-mat.mtrl-sci↗

arXiv2021

Quantum point defects in 2D materials: The QPOD database

Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems. Here we introduce the Quantum Point Defect (QPOD) database of more than 1900 defect systems with 503 unique intrinsic point defects (vacancies and antisites) in 82 2D insulators. The Atomic Simulation Recipes (ASR) workflow framework was used to perform density functional theory (DFT) calculations of defect formation energies, charge transition levels, Fermi level positions, equilibrium defect and carrier concentrations, transition dipole moments, hyperfine coupling, and zero-field splitting. Excited states and photoluminescence spectra were calculated for selected high-spin defects. In this paper we describe the calculations and workflow behind the QPOD database, present an overview of its content, and discuss some general trends and correlations in the data. We analyse the degree of defect tolerance as well as intrinsic dopability of the host materials and identify promising defects for quantum technological applications. The database is freely available and can be browsed via a web-app interlinked with the Computational 2D Materials Database (C2DB).

cond-mat.mtrl-sci↗