Eric Suarez Morell

This study theoretically investigates the contact conductance in twisted bilayer graphene (TBG), providing a theoretical explanation for recent experimental observations from scanning tunneling microscopy (STM) and conductive atomic force microscopy (c-AFM). These experiments revealed a surprising non-monotonic current pattern as a function of the TBG rotation angle θ, with a peak at θ ≈ 5◦, a finding that markedly departs from the well-known magic angle TBG behavior. To elucidate this phenomenon, we develop a comprehensive theoretical and computational framework. Our calculations, performed on both relaxed and rigid TBG structures, simulate contact conductance by analyzing the local density of states across a range of biases and rotational angles. Contrary to the current interpretation, our results demonstrate that the maximum conductance at θ ≈ 5o is not caused by structural relaxation or AA stacking zone changes. Instead, we attribute this peak to the evolution of the electronic band structure, specifically the shifting of van Hove singularities (vHs) to the Fermi level as the twist angle decreases. We further show that the precise location of this conductance maximum is dependent on the applied bias voltage. This interplay between twist angle, bias, and vHs energy provides a robust explanation for the experimental findings.

In this work, quantum Stirling engines based on monolayer, AB-stacked bilayer, and ABC-stacked trilayer graphene under perpendicular magnetic fields are analyzed. Performance maps of the useful work (ηW) reveal a robust optimum at low magnetic fields and moderately low temperatures, with all stackings capable of reaching Carnot efficiency under suitable configurations. The AB bilayer achieves this across the broadest parameter window while sustaining finite work, the monolayer exhibits highly constrained regimes, and the trilayer shows smoother trends with sizable ηW. These results identify multilayer graphene, particularly the AB bilayer, as a promising platform for efficient Stirling engines, while also highlighting the versatility of the monolayer in realizing all four operational regimes of the Stirling cycle.

Manipulation of spontaneous polarization through sliding, stacking, and twisting in multilayer like hBN.

Transition metal dichalcogenides are at the center of intense scientific activity due to their promising applications, as well as the growing interest in basic research related to their electronic and dielectric properties. The layered structure of single-(ML) and two-layer (2ML) samples presents exciting features for light–matter interaction, electron transport, and electronic and optoelectronic applications. Lattice vibrations and electron–phonon interactions are essential for studying the above mentioned topics. Phonon spectra in ML and 2ML of MoX₂ and WX₂ (X = S, Se, and Te) families are studied using first principles calculations. A comprehensive analysis of the two-dimensional optical–phonon dispersion laws is performed, and the results illustrate the main differences between ML and 2ML for each considered semiconductor. Taking advantage of ab initio calculations, a generalization of the phenomenological Born–Huang dielectric model for long-wavelength vibrational modes around the Γ-point of the Brillouin zone (BZ) in 2ML structures is implemented. Explicit expressions are derived for the optical phonon dispersion of in-plane and out-of-plane normal modes. The set of characteristic parameters describing each long-wavelength optical branch is resolved from a direct comparison with the exact dispersion laws provided using the first principles calculations. The long-range electron–phonon Pekar–Fröhlich (PF) interaction and intra-valley electron scattering rates at the K-point of the BZ via E′ (LO) and E_ul longitudinal optical oscillations are examined for the ML and 2ML structures, respectively. The non-local macroscopic screening and the coupling between the in-plane electric field and longitudinal optical mechanical oscillation, profoundly affect the PF Hamiltonian and the carrier inverse relaxation time.

One-dimensional (1D) magnetic systems offer rich phenomena in the quantum limit, proving more chemically accessible than zero-dimensional or higher-dimensional frameworks. Single-walled carbon nanotubes (SWCNT) have recently been used to encapsulate trimetric nickel(II) acetylacetonate [Nanoscale, 2019, 11, 10615–10621]. Here, we investigate the magnetization on spin chains based on nickel trimers by Matrix Product State (MPS) simulations. Our findings reveal plateaus in the exchange/magnetic-field phase diagram for three coupling configurations, showcasing effective dimeric and trimeric spin-ordering with similar or staggered entanglement across chains. These ordered states allow the qubit-like tuning of specific local magnetic moments, exhibiting disengagement or uniform coupling in entanglement plateaus. This behavior is consistent with the experimental transition from frustrated (3D) to non-frustrated (1D) molecules, corresponding to large and smaller SWCNT diameters. Our study offers insights into the potential of 1D-confined trimers for quantum computation, extending beyond the confinement of trimetric nickel-based molecules in one dimension.

MXenes are a family of two-dimensional materials that could be attractive for use as electrodes in lithium batteries due to their high specific capacity. For this purpose, it is necessary to evaluate magnitudes such as the lithium adsorption energy and the magnitude of the open-circuit voltage for different lithium concentrations. In this paper, we show through first-principles calculations that in a V₂C monolayer, we must consider the high correlation between the electrons belonging to vanadium to obtain correct results of these quantities. We include this correlation employing the Hubbard coupling parameter obtained by a linear response method. We found that the system is antiferromagnetic and that the quantities studied depend on the magnetic phase considered. Indirectly, experimental results could validate the theoretical value of the Hubbard parameter.