arXiv subjects

E. Flores

Publications and source records attributed to E. Flores.

5 recordsLinked to original sources

arXiv2025

The Interoperability Challenge in DFT Workflows Across Implementations

Interoperability and cross-validation remains a significant challenge in the computational materials discovery community. In this context, we introduce a common input/output standard designed for internal translation by various workflow managers (AiiDA, PerQueue, Pipeline Pilot, and SimStack) to produce results in a unified schema. This standard aims to enable engine-agnostic workflow execution across multiple density functional theory (DFT) codes, including CASTEP, GPAW, Quantum ESPRESSO, and VASP. As a demonstration, we have implemented a workflow to calculate the open-circuit voltage across several battery cathode materials using the proposed universal input/output schema. We analyze and resolve the challenges of reconciling energetics computed by different DFT engines and document the code-specific idiosyncrasies that make straightforward comparisons difficult. Motivated by these challenges, we outline general design principles for robust automated DFT workflows. This work represents a practical step towards more reproducible and interoperable workflows for high-throughput materials screening, while highlighting challenges of aligning electronic properties, especially for non-pristine structures.

cond-mat.mtrl-sci↗

arXiv2021

Inducing a topological transition in graphene nanoribbons superlattices by external strain

Armchair graphene nanoribbons, when forming a superlattice, can be classified in different topological phases, with or without edge states. By means of tight-binding and classical molecular dynamics (MD) simulations, we studied the electronic and mechanical properties of some of these superlattices. MD shows that fracture in modulated superlattices is brittle, as for unmodulated ribbons, and that occurs at the thinner regions, with staggered superlattices achieving a larger fracture strain. We found a general mechanism to induce a topological transition with strain, related to the electronic properties of each segment of the superlattice, and by studying the sublattice polarization we were able to characterize the transition and the response of these states to the strain. For the cases studied in detail here, the topological transition occurred at $\sim$3-5 \% strain, well below the fracture strain. The topological states of the superlattice -- if present -- are robust to strain even close to fracture. Unlike the zero-energy edge states found in the zig-zag edges of graphene nanoribbons, the superlattice states shows signatures of being particularly insensitive to disorder, even in real space.

cond-mat.mes-hall↗

arXiv2017

Dielectrophoretic assembly of liquid-phase-exfoliated TiS3 nanoribbons for photodetecting applications

Liquid-phase-exfoliation is a technique capable of producing large quantities of two-dimensional material in suspension. Despite many efforts in the optimization of the exfoliation process itself not much has been done towards the integration of liquid-phase-exfoliated materials in working solid-state devices. In this article, we use dielectrophoresis to direct the assembly of liquid-phase-exfoliated TiS3 nanoribbons between two gold electrodes to produce photodetectors working in the visible. Through electrical and optical measurements we characterize the responsivity of the device and we find values as large as 3.8 mA/W, which improve of more than one order of magnitude on the state-of-the-art for devices based on liquid-phase-exfoliated two-dimensional materials assembled by drop-casting or ink-jet methods.

cond-mat.mes-hall↗

arXiv2014

Measurement of Charge Multiplicity Asymmetry Correlations in High Energy Nucleus-Nucleus Collisions at 200 GeV

A study is reported of the same- and opposite-sign charge-dependent azimuthal correlations with respect to the event plane in Au+Au collisions at 200 GeV. The charge multiplicity asymmetries between the up/down and left/right hemispheres relative to the event plane are utilized. The contributions from statistical fluctuations and detector effects were subtracted from the (co-)variance of the observed charge multiplicity asymmetries. In the mid- to most-central collisions, the same- (opposite-) sign pairs are preferentially emitted in back-to-back (aligned on the same-side) directions. The charge separation across the event plane, measured by the difference, $Δ$, between the like- and unlike-sign up/down $-$ left/right correlations, is largest near the event plane. The difference is found to be proportional to the event-by-event final-state particle ellipticity (via the observed second-order harmonic $v^{\rm obs}_{2}$), where $Δ=(1.3\pm1.4({\rm stat})^{+4.0}_{-1.0}({\rm syst}))\times10^{-5}+(3.2\pm0.2({\rm stat})^{+0.4}_{-0.3}({\rm syst}))\times10^{-3}v^{\rm obs}_{2}$ for 20-40% Au+Au collisions. The implications for the proposed chiral magnetic effect are discussed.

nucl-ex↗

arXiv2014

Update on the MiniCLEAN Dark Matter Experiment

The direct search for dark matter is entering a period of increased sensitivity to the hypothetical Weakly Interacting Massive Particle (WIMP). One such technology that is being examined is a scintillation only noble liquid experiment, MiniCLEAN. MiniCLEAN utilizes over 500 kg of liquid cryogen to detect nuclear recoils from WIMP dark matter and serves as a demonstration for a future detector of order 50 to 100 tonnes. The liquid cryogen is interchangeable between argon and neon to study the A$^{2}$ dependence of the potential signal and examine backgrounds. MiniCLEAN utilizes a unique modular design with spherical geometry to maximize the light yield using cold photomultiplier tubes in a single-phase detector. Pulse shape discrimination techniques are used to separate nuclear recoil signals from electron recoil backgrounds. MiniCLEAN will be spiked with additional $^{39}$Ar to demonstrate the effective reach of the pulse shape discrimination capability. Assembly of the experiment is underway at SNOLAB and an update on the project is given.

physics.ins-det↗