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Parameter-Free Hybridlike Functional Based on an Extended Hubbard Model: DFT Plus U Plus V
(American Physical Society, 2020-10-13)
In this paper, we propose an energy functional at the level of DFT U + V that allows us to compute self-consistently the values of the onsite interaction, Hubbard U and Hund J, as well as the intersite interaction V. This ...
Broadband Dielectric Spectroscopy Study of Biobased Poly(alkylene 2,5-furanoate)s’ Molecular Dynamics
(MDPI, 2020-06-16)
Abstract
Poly(2,5-alkylene furanoate)s are bio-based, smart, and innovative polymers that are considered the most promising materials to replace oil-based plastics. These polymers can be synthesized using ecofriendly ...
Electronic Decoupling of Polyacenes from the Underlying Metal Substrate bysp(3)Carbon Atoms
(Nature, 2020-09-15)
Many organic molecules exhibit interesting electronic and magnetic properties, but as they are deposited onto a metallic substrate, their hybridisation often impacts on the observed characteristics. Here, the authors report ...
Giant Exciton Mott Density in Anatase TiO2
(American Physical Society, 2020-09-10)
Elucidating the carrier density at which strongly bound excitons dissociate into a plasma of uncorrelated electron-hole pairs is a central topic in the many-body physics of semiconductors. However, there is a lack of ...
How Circular Dichroism in Time and Angle-Resolved Photoemission Can Be Used to Spectroscopically Detect Transient Topological States in Graphene
(American Physical Society, 2020-10-19)
Pumping graphene with circularly polarized light is the archetype of light-tailoring topological bands. Realizing the induced Floquet-Chern-insulator state and demonstrating clear experimental evidence for its topological ...
Time-Dependent Magnons from First Principles
(American Chemical Society, 2020-02)
We propose an efficient and non-perturbative scheme to compute magnetic excitations for extended systems employing the framework of time dependent density functional theory. Within our approach, we drive the system out of ...
One-dimensional flat bands in twisted bilayer germanium selenide
(Nature Publishing, 2020-02-28)
Experimental advances in the fabrication and characterization of few-layer materials stacked at a relative twist of small angle have recently shown the emergence of flat energy bands. As a consequence electron interactions ...
Plasmonic Antenna Coupling to Hyperbolic Phonon-Polaritons for Sensitive and fast Mid-Infrared Photodetection with Graphene
(Nature, 2020-09-25)
Integrating and manipulating the nano-optoelectronic properties of Van der Waals heterostructures can enable unprecedented platforms for photodetection and sensing. The main challenge of infrared photodetectors is to funnel ...
How dry is dry? Molecular mobility in relation to thallus water content in a lichen
(Royal Society Of Chemistry, 2020-11-07)
The increasing demand for nanoscale magnetic devices requires development of 3D magnetic nanostructures. In this regard, focused electron beam induced deposition (FEBID) is a technique of choice for direct-writing of complex ...
Chemistry in Quantum Cavities: Exact Results, the Impact of Thermal Velocities, and Modified Dissociation
(American Chemical Society, 2020-09-17)
In recent years tremendous progress in the field of lightmatter interactions has unveiled that strong coupling to the modes of an optical cavity can alter chemistry even at room temperature. Despite these impressive advances, ...