arXiv subjects

Aldilene Saraiva-Souza

Publications and source records attributed to Aldilene Saraiva-Souza.

5 recordsLinked to original sources

arXiv2026

Josephson energy of superconducting junctions: amorphous versus crystalline tunnel barriers

The Josephson energy $E_J$ is a key parameter governing the properties of transmon superconducting qubits. In Al/AlO$_x$/Al junctions, $E_J$ is set by electron tunneling through an ultrathin oxide barrier and therefore depends exponentially on the atomic structure of the barrier. We compute $E_J$ by first-principles device modeling based on the NEGF-DFT quantum-transport method, comparing a junction with a crystalline Al$_2$O$_3$ barrier against ten junctions with melt--quenched amorphous Al$_2$O$_3$ barriers of the same thickness. From the Fermi-level transmission and the Ambegaokar--Baratoff relation, we obtain a mean $E_J/h$ of $2.78$ GHz for the amorphous ensemble, with a standard deviation of $4.67$ GHz, compared with $0.73$ GHz for the crystalline reference; individual amorphous values span nearly two orders of magnitude. Scattering-state analysis shows that transport is quantum tunneling and that the variability originates from stoichiometric inhomogeneity of the amorphous oxide: Al-rich, low-barrier regions can connect into percolation-like tunneling pathways that strongly enhance the conductance. A realistic $200\times200$ nm$^2$ junction self-averages over more than $2\times10^4$ such microscopic regions. These results establish a quantitative atomistic route from oxide microstructure to the superconducting-circuit energy scale $E_J$.

quant-ph↗

arXiv2026

Analysis of Hydrogen Contamination in Al/AlOx/Al Josephson Junctions

Hydrogen contamination in Josephson junctions is a potential source of device-to-device variability and two-level-system loss in superconducting qubits. In this work, we investigate hydrogen incorporation in oxidized aluminum barriers by combining molecular dynamics simulations with atomistic quantum transport calculations. The oxide growth simulations are performed using CHGNet for Al surfaces exposed to dense O$_{\text{2}}$ and H$_{\text{2}% }$O environments, yielding amorphous AlO$_{\text{x}}$ layers with hydrogen content comparable to experimentally relevant levels. From $400$ statistically independent samples, we find that the number of H atoms in the oxide is well described by a beta-binomial distribution, reflecting correlations induced by the self-limiting oxidation process. Structural analysis shows that most hydrogen atoms reside near the AlO$_{\text{x}}$ surface and predominantly form Al-OH and Al-OH-Al motifs. To assess the impact of hydrogen on transport, we construct Al/Al$_{\text{2}}$O$_{\text{3}} $/Al junction models and perform NEGF-DFT calculations with NanoDCAL, using a GGA+U scheme to calibrate the band gap and band alignment. H atoms are found to increase the transmission coefficient near the Fermi level and shift the electronic structure in a manner consistent with effective p-type doping. By combining the H atom number statistics from molecular dynamics with the transmission coefficients from quantum transport calculations, we obtain a probability distribution for the Josephson energy. For a Josephson junction with an average hydrogen content of $2.56$ at.\%, the resulting Josephson energy is predicted to be $% E_{J}/h=10.92\pm 0.26$ GHz. These results provide an atomistic picture of hydrogen contamination and an estimate of device variability in Josephson junctions.

quant-ph↗

arXiv2020

Correlated Energy-Level Alignment Effects Determine Substituent-Tuned Single-Molecule Conductance

The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of metal-single molecule-metal junctions, using functionalized oligophenylenevinylenes as a model system. Using a combination of mechanically controlled break-junction experiments and various levels of theory including non-equilibrium Green's functions, we demonstrate that the connection between gas-phase molecular electronic structure and in-junction molecular conductance is complicated by the involvement of multiple mutually correlated and opposing effects that contribute to energy level alignment in the junction. We propose that these opposing correlations represent powerful new "design principles," because their physical origins make them broadly applicable, and they are capable of predicting the direction and relative magnitude of observed conductance trends. In particular, we show that they are consistent with the observed conductance variability not just within our own experimental results, but also within disparate molecular series reported in literature and, crucially, with the trend in variability across these molecular series, which previous simple models fail to explain. The design principles introduced here can therefore aid in both screening and suggesting novel design strategies for maximizing conductance tunability in single-molecule systems.

cond-mat.mes-hall↗

arXiv2010

Proposal for a single-molecule field-effect transistor for phonons

We propose a practical realization of a field-effect transistor for phonons. Our device is based on a single ionic polymeric molecule and it gives modulations as large as -25% in the thermal conductance for feasible temperatures and electric field magnitudes. Such effect can be achieved by reversibly switching the acoustic torsion mode into an optical mode through the coupling of an applied electric field to the dipole moments of the monomers. This device can pave the way to the future development of phononics at the nanoscale or molecular scale.

cond-mat.mes-hall↗

arXiv2008

A new class of organic molecular magnets

Using detailed first principles calculations, we have found a new class of stable organic molecular magnets based on zwitterionic molecules possessing donor, $π$ bridge, and acceptor groups. These molecules are organic molecules containing only C, H and N. The quantum mechanical nature of the magnetic properties originates from the conjugated $π$ bridge (involving only p electrons) where the exchange interactions between electron spin are relatively strong and local and are independent of the length of the $π$ bridge, enabling the easy construction of a molecular magnetic device with specified length.

cond-mat.mtrl-sci↗