Josephson effect in graphene bilayers with adjustable relative displacement

The Josephson current is investigated in a superconducting graphene bilayer where the pristine graphene sheets can make in-plane or out-of-plane displacements with respect to each other. The superconductivity can be of intrinsic nature, or due to a proximity effect. The results demonstrate that the supercurrent responds qualitatively differently to relative displacement if the superconductivity is due to either intralayer or interlayer spin-singlet electron-electron pairing, thus providing a tool to distinguish between the two mechanisms. Specifically, both the AA and AB stacking orders are studied with antiferromagnetic spin alignment. For the AA stacking order with intralayer and on-site pairing no current reversal is found. In contrast, the supercurrent may switch its direction as a function of the in-plane displacement and out-of-plane interlayer coupling for the cases of AA ordering with interlayer pairing and AB ordering with either intralayer or interlayer pairing. In addition to sign reversal, the Josephson signal displays many characteristic fingerprints which derive directly from the pairing mechanism. Thus, measurements of the Josephson current as a function of the graphene bilayer displacement open up means for achieving a deeper insight of the superconducting pairing mechanism

Strain-Engineered Widely-Tunable Perfect Absorption Angle in Black Phosphorus from First-Principles

Using the density functional theory of electronic structure, we compute the anisotropic dielectric response of bulk black phosphorus subject to strain. Employing the obtained permittivity tensor, we solve Maxwell's equations and study the electromagnetic response of a layered structure comprising a film of black phosphorus stacked on a metallic substrate. Our results reveal that a small compressive or tensile strain, $\sim 4\%$, exerted either perpendicular or in the plane to the black phosphorus growth direction, efficiently controls the epsilon-near-zero response, and allows a perfect absorption tuning from low-angle of the incident beam $\theta=0^\circ$ to high values $\theta\approx 90^\circ$ while switching the energy flow direction. Incorporating a spatially inhomogeneous strain model, we also find that for certain thicknesses of the black phosphorus, near-perfect absorption can be achieved through controlled variations of the in-plane strain. These findings can serve as guidelines for designing largely tunable perfect electromagnetic wave absorber devices.Comment: 15 pages, 12 figure

Electron localization in recrystallized models of the Ge2Sb2Te5 phase-change memory material

Understanding the relation between the structural disorder in the atomic geometry of the recrystallized state of phase-change memory materials and the localized states in the electronic structure is necessary not only for technological advances, but also essential to achieve a fundamental understanding of these materials. In this computational study, hybrid density-functional theory simulations are employed to ascertain the impact of antisite defects on the spatial localization of the electronic states in the bottom of the conduction band in recrystallized models of the prototypical phase-change material Ge2Sb2Te5. Te-Te homopolar bonds are the local defective atomic environments mainly responsible for the electron localization of the conduction-band-edge states in the simulated structures, while Sb-Te chains can also induce spatial localization. Unoccupied defect-related electronic states can emerge in the band gap during a crystallization event, while Sb-Sb homopolar bonds have been identified in the defect environment of a deep localized state.publishedVersionPeer reviewe

Inherent electron and hole trapping in amorphous phase-change memory materials : Ge2Sb2Te5

While the amorphous state of a chalcogenide phase-change material is formed inside an electronic-memory device via Joule heating, caused by an applied voltage pulse, it is in the presence of excess field-induced electrons and holes. Here, hybrid density-functional-theory calculations for glassy Ge2Sb2Te5 demonstrate that extra electrons are trapped spontaneously, creating deep traps in the band gap. Hole self-trapping is also energetically favourable, producing states around midgap. The traps have a relatively low ionization energy, indicating that they can easily be thermally released. Near-linear triatomic Te-Ge/Sb-Te/Ge/Sb environments are the structural motifs where the extra electrons/holes are trapped inside the glass network, highlighting that the intrinsic axial bonds of octahedral-like sites in amorphous Ge2Sb2Te5 can serve as charge-trapping centres. Trapping of two electrons in a chain-like structure of connected triads results in breaking of some of these highly polarizable long bonds. These results establish the foundations of the origin of charge trapping in amorphous phase-change materials, and they may have important implications for our understanding of resistance drift in electronic-memory devices and of electronic-excitation-induced athermal melting.publishedVersionPeer reviewe

Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations

Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters' temperatures.Comment: RevTex, 3 gif figures. Scheduled for Oct 15, 1999, issue of Phys. Rev. B as Rapid Communicatio

Synergistic Computational–Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation

Semihydrogenation of acetylene (SHA) in an ethylene-rich stream is an important process for polymer industries. Presently, Pd-based catalysts have demonstrated good acetylene conversion (XC2H2), however, at the expense of ethylene selectivity (SC2H4). In this study, we have employed a systematic approach using density functional theory (DFT) to identify the best catalyst in a Cu–Pt system. The DFT results showed that with a 55 atom system at ∼1.1 Pt/Cu ratio for Pt28Cu27/Al2O3, the d-band center shifted −2.2 eV relative to the Fermi level leading to electron-saturated Pt, which allows only adsorption of ethylene via a π-bond, resulting in theoretical 99.7% SC2H4 at nearly complete XC2H2. Based on the DFT results, Pt–Cu/Al2O3 (PtCu) and Pt/Al2O3 (Pt) nanocatalysts were synthesized via cluster beam deposition (CBD), and their properties and activities were correlated with the computational predictions. For bimetallic PtCu, the electron microscopy results show the formation of alloys. The bimetallic PtCu catalyst closely mimics the DFT predictions in terms of both electronic structure, as confirmed by X-ray photoelectron spectroscopy, and catalytic activity. The alloying of Pt with Cu was responsible for the high C2H4 specific yield resulting from electron transfer between Cu and Pt, thus making PtCu a promising catalyst for SHA

The Role of Temperature and Lipid Charge on Intake/Uptake of Cationic Gold Nanoparticles into Lipid Bilayers

Understanding the molecular mechanisms governing nanoparticle-membrane interactions is of prime importance for drug delivery and biomedical applications. Neutron reflectometry (NR) experiments are combined with atomistic and coarse-grained molecular dynamics (MD) simulations to study the interaction between cationic gold nanoparticles (AuNPs) and model lipid membranes composed of a mixture of zwitterionic di-stearoyl-phosphatidylcholine (DSPC) and anionic di-stearoyl-phosphatidylglycerol (DSPG). MD simulations show that the interaction between AuNPs and a pure DSPC lipid bilayer is modulated by a free energy barrier. This can be overcome by increasing temperature, which promotes an irreversible AuNP incorporation into the lipid bilayer. NR experiments confirm the encapsulation of the AuNPs within the lipid bilayer at temperatures around 55 degrees C. In contrast, the AuNP adsorption is weak and impaired by heating for a DSPC-DSPG (3:1) lipid bilayer. These results demonstrate that both the lipid charge and the temperature play pivotal roles in AuNP-membrane interactions. Furthermore, NR experiments indicate that the (negative) DSPG lipids are associated with lipid extraction upon AuNP adsorption, which is confirmed by coarse-grained MD simulations as a lipid-crawling effect driving further AuNP aggregation. Overall, the obtained detailed molecular view of the interaction mechanisms sheds light on AuNP incorporation and membrane destabilization.Peer reviewe

Exceptional Microscale Plasticity in Amorphous Aluminum Oxide at Room Temperature

Oxide glasses are an elementary group of materials in modern society, but brittleness limits their wider usability at room temperature. As an exception to the rule, amorphous aluminum oxide (a-Al2O3) is a rare diatomic glassy material exhibiting significant nanoscale plasticity at room temperature. Here, it is shown experimentally that the room temperature plasticity of a-Al2O3 extends to the microscale and high strain rates using in situ micropillar compression. All tested a-Al2O3 micropillars deform without fracture at up to 50% strain via a combined mechanism of viscous creep and shear band slip propagation. Large-scale molecular dynamics simulations align with the main experimental observations and verify the plasticity mechanism at the atomic scale. The experimental strain rates reach magnitudes typical for impact loading scenarios, such as hammer forging, with strain rates up to the order of 1 000 s−1, and the total a-Al2O3 sample volume exhibiting significant low-temperature plasticity without fracture is expanded by 5 orders of magnitude from previous observations. The discovery is consistent with the theoretical prediction that the plasticity observed in a-Al2O3 can extend to macroscopic bulk scale and suggests that amorphous oxides show significant potential to be used as light, high-strength, and damage-tolerant engineering materials.Peer reviewe