Search

The effective interaction between electrons in two-dimensional materials can be modified by their environment, enabling control of electronic correlations and phases. Here, we study the dependence of electronic correlations in twisted bilayer graphene (tBLG) on the separation to the metallic gate(s) in two device configurations. Using an atomistic tight-binding model, we determine the Hubbard parameters of the flat bands as a function of gate separation, taking into account the screening from the metallic gate(s), the dielectric spacer layers and the tBLG itself. We determine the critical gate separation at which the Hubbard parameters become smaller than the critical value required for a transition from a correlated insulator state to a (semi-)metallic phase. We show how this critical gate separation depends on twist angle, doping and the device configuration. These calculations may help rationalise the reported differences between recent measurements of tBLG's phase diagram and suggests that correlated insulator states can be screened out in devices with thin dielectric layers., Comment: 9 pages, 9 figures

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys., Comment: Submitted to Journal of Physics: Condensed Matter

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.

Uropathogenic Escherichia coli attach to tissues using pili type 1. Each pilus is composed by thousands of coiled FimA domains followed by the domains of the tip fibrillum, FimF-FimG-FimH. The domains are linked by non-covalent β-strands that must resist mechanical forces during attachment. Here, we use single-molecule force spectroscopy to measure the mechanical contribution of each domain to the stability of the pilus and monitor the oxidative folding mechanism of a single Fim domain assisted by periplasmic FimC and the oxidoreductase DsbA. We demonstrate that pilus domains bear high mechanical stability following a hierarchy by which domains close to the tip are weaker than those close to or at the pilus rod. During folding, this remarkable stability is achieved by the intervention of DsbA that not only forms strategic disulfide bonds but also serves as a chaperone assisting the folding of the domains., The pilus type 1 of uropathogenic E. coli must resist mechanical forces to remain attached to the epithelium. Here the authors use single-molecule force spectroscopy to demonstrate a hierarchy of mechanical stability among the pilus domains and show that the oxidoreductase DsbA also acts as a folding chaperone on the domains.

Twisted bilayer graphene (tBLG) has recently emerged as a new platform for studying electron correlations, the strength of which can be controlled via the twist angle. Here, we study the effect of internal screening on electron-electron interactions in undoped tBLG. Using the random phase approximation, we find that the dielectric response of tBLG drastically increases near the magic angle and is highly twist-angle dependent. As a consequence of the abrupt change of the Fermi velocity as a function of wave vector, the screened interaction in real space exhibits attractive regions for certain twist angles near the magic angle. Attractive interactions can induce charge density waves and superconductivity and therefore our findings could be relevant to understand the microscopic origins of the recently observed strong correlation phenomena in undoped tBLG. The resulting screened Hubbard parameters are strongly reduced and exhibit a non-linear dependence on the twist angle. We also carry out calculations with the constrained random phase approximation and parametrize a twist-angle dependent Keldysh model for the resulting effective interaction., 14 pages, 7 figures

Electrons in two-dimensional graphene sheets behave as interacting chiral Dirac fermions and have unique screening properties due to their symmetry and reduced dimensionality. By using a combination of scanning tunneling spectroscopy (STM/STS) measurements and theoretical modeling we have characterized how graphene's massless charge carriers screen individual charged calcium atoms. A back-gated graphene device configuration has allowed us to directly visualize how the screening length for this system can be tuned with carrier density. Our results provide insight into electron-impurity and electron-electron interactions in a relativistic setting with important consequences for other graphene-based electronic devices., 4 figures

Under the terms of the Creative Commons Attribution License 3.0 (CC-BY)., The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small-band-gap semiconductor. We calculate the electronic stopping power of H in Ge, a semiconductor with relatively low packing density, using time-evolving time-dependent density-functional theory. The calculations are carried out in channeling conditions with different impact parameters and in different crystal directions for projectile velocities ranging from 0.05 to 0.6 atomic units. The satisfactory comparison with available experiments supports the results and conclusions beyond experimental reach. The calculated electronic stopping power is found to differ in different crystal directions; however, strong impact parameter dependence is observed only in one of these directions. The distinct velocity threshold observed in experiments is well reproduced, and its nontrivial relation with the band gap follows a perturbation theory argument surprisingly well. This simple model is also successful in explaining why different density functionals give the same threshold even with substantially different band gaps., The financial support from MINECO-Spain through Plan Nacional Grant No. FIS2012-37549-C05-01, FPI Ph.D. Fellowship Grant No. BES-2013-063728, and Grant No. MAT2013-46593-C6-2-P along with the EU Grant “ElectronStopping” in the Marie Curie CIG Program is duly acknowledged. SGIker (UPV/EHU, MICINN, GV/EJ, ERDF and ESF) support is gratefully acknowledged.

We introduce the construction of a orthogonal wavepacket basis set, using the concept of stroboscopic time propagation, tailored to the efficient description of non-equilibrium extended electronic systems. Thanks to three desirable properties of this basis, significant insight is provided into non-equilibrium processes (both time-dependent and steady-state), and reliable physical estimates of various many-electron quantities such as density, current and spin polarization can be obtained. The use of this novel tool is demonstrated for time-dependent switching-on of the bias in quantum transport, and new results are obtained for current-induced spin accumulation at the edge of a 2D doped semiconductor caused by edge-induced spin-orbit interaction., 4 pages, 2 figures