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Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures
The key unknown parameters in MoSe2/WSe2 heterobilayers are determined by using rational device design and submicrometer angle-resolved photoemission spectroscopy (μ-ARPES) in combination with photoluminescence and the spectrum of a rotationally aligned heterobilayer reflects a mixture of commensurate and incommensurate domains.
Vanadium dioxide: a Peierls-Mott insulator stable against disorder.
A complex mechanism, a Peierls-assisted orbital selection Mott instability, is identified, which is responsible for the insulating M(1) phase, and which furthermore survives a moderate degree of disorder.
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
The present work shows that the vanishing gap is, in fact, an electrostatic artefact of the method used to prepare the system, and has important implications for the use of large-scale density-functional theory in biomolecular systems, particularly in the simulation of photoemission, optical absorption and electronic transport, which depend critically on differences between energies of molecular orbitals.
Visualizing electrostatic gating effects in two-dimensional heterostructures
Changes in the electronic states of two-dimensional semiconductor devices resulting from electrical gating can be monitored directly using micrometre-scale angle-resolved photoemission spectroscopy, providing a powerful way to study not only fundamental semiconductor physics, but also intriguing phenomena such as topological transitions5 and many-body spectral reconstructions under electrical control.
On the growth of Al2O3 scales
Supercell size scaling of density functional theory formation energies of charged defects
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Anisotropic charge screening and supercell size convergence of defect formation energies
One of the main sources of error associated with the calculation of defect formation energies using plane-wave density functional theory (DFT) is finite size error resulting from the use of
Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory.
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with
Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations
It is postulate that the increase in conformational dynamics of the amyloid peptide can be unfavorable for the formation of fibril competent structures, which is promoted by the nanotube and graphene surfaces which can provide a template for fibrils growth.