Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 1612.06780

Many-body correlations and coupling in benzene-dithiol junctions

Tonatiuh Rangel·Andrea Ferretti·Valerio Olevano·Gian-Marco Rignanese
View original source ↗Read source document ↗Export metadata ↓

Abstract

Most theoretical studies of nanoscale transport in molecular junctions rely on the combination of the Landauer formalism with Kohn-Sham density functional theory (DFT) using standard local and semilocal functionals to approximate exchange and correlation effects. In many cases, the resulting conductance is overestimated with respect to experiments. Recent works have demonstrated that this discrepancy may be reduced when including many-body corrections on top of DFT. Here we study benzene-dithiol (BDT) gold junctions and analyze the effect of many-body perturbation theory (MBPT) on the calculation of the conductance with respect to different bonding geometries. We find that the many-body corrections to the conductance strongly depend on the metal-molecule coupling strength. In the BDT junction with the lowest coupling, many-body corrections reduce the overestimation on the conductance to a factor two, improving the agreement with experiments. In contrast, in the strongest coupling cases, many-body corrections on the conductance are found to be sensibly smaller and standard DFT reveals a valid approach.

Explore related subjects

cond-mat.mes-hall

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Tonatiuh Rangel, Andrea Ferretti, Valerio Olevano, Gian-Marco Rignanese. 2017-03-16. Many-body correlations and coupling in benzene-dithiol junctions. https://doi.org/10.1103/physrevb.95.115137

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Benzo-bis(imidazole) self-assembled monolayers molecular junctions in meta or para conformation: effects of protonation on the electrical and thermal conductances

We report the thermal conductances of molecular junctions made of self-assembled monolayers of benzo-bis(imidazole) molecules, without side groups or functionalized with two phenylamine side groups. In the two cases, when the molecules are connected to the electrodes by thiol anchoring groups in the meta-position, the thermal conductance is decreased compared to the same molecules connected in the para-position (ca. 16-29 nW/K and ca. 37-40 nW/K, respectively) in agreement with the theoretically predicted phonon interference effect in molecular junctions. Upon protonation, the thermal conductances of the meta-connected molecular junction increase by about 50% (reversible behavior upon deprotonation). The fact that only the thermal conductance of the meta-connected molecular junction is sensitive to the protonation/deprotonation is tentatively related to modifications of the structural organization of the molecules in the monolayer, which modifies the thermal conductance at the molecule/electrode interfaces. The electrical conductance is lower for the meta-connected molecule than for the para-connected one, due to destructive quantum interferences, as expected and reported for other molecular junctions. The conductance further decreases (reversibly) upon protonation. The energy position of the molecular orbital involved in the electron transport is not modified by the protonation and the decrease in current is related to changes in the molecule organization in the monolayer, which modulate the electronic coupling energy at the molecule/electrode interfaces.

cond-mat.mes-hall↗
arXiv2026

Hydrodynamics of two-dimensional electrons due to scattering by disorder

The hydrodynamic regime of electron transport, induced by fast inter-electron collisions, was discovered in high-quality nanostructures in recent ten years. However, signs of hydrodynamic transport, primarily, the giant negative magnetoresistance, were observed even at very low temperatures, when electron-electron scattering is too weak to affect the transport. To address this puzzle, here we develop a theory of mixed, hydrodynamic and non-Markovian, magnetotransport of two-dimensional electrons at zero temperature in samples with weak but still important disorder. Namely, we account for both the memory effects at electron scattering by localized defects in magnetic field and an unconventional viscosity effect due to electron scattering by defects in bulk and by rough sample edges. Solution of the model yields a strong negative magnetoresistance, which exhibits at zero magnetic field a sharp maximum in narrower samples or a blunt maximum in wider samples. This and other our results explain various properties of the giant negative magnetoresistance observed on ultra-high-quality GaAs quantum wells, thereby we apparently reveal the nature of low-temperature magnetotransport in these systems.

cond-mat.mes-hall↗
arXiv2026

Symplectic Hopf Insulator: Delicate Topology in Bosonic Bogoliubov-de Gennes Systems

Recent advances in topological phases have highlighted the role of symplectic (Krein-space) topology in the classification of bosonic Bogoliubov-de Gennes (BBdG) systems. In this work, we construct a BBdG realization of Hopf topology, which we dub the symplectic Hopf insulator, starting from a microscopic Bose-Hubbard generalization of the Moore-Ran-Wen model with weak on-site interactions treated within a Bogoliubov approximation. The resulting BBdG system admits a symplectic Hopf invariant, which we show to be integer-quantized for isolated bands. We establish that this topology is intrinsically delicate, requiring exactly two bosonic modes per unit cell, while remaining robust against weak interactions over a range of mass parameters. Upon terminating the three-dimensional insulator at a boundary, we find topologically protected in-gap surface states at finite excitation energy, whose protection is itself delicate. Our results establish the symplectic Hopf insulator as a robust yet delicate topological phase in weakly interacting bosonic systems lying beyond the tenfold-way classification.

cond-mat.mes-hall↗