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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 ...
High Harmonics and Isolated Attosecond Pulses from MgO
(American Physical Society, 2021-01-08)
On the basis of real-time ab initio calculations, we study the nonperturbative interaction of two-color laser pulses with MgO crystal in the strong-field regime to generate isolated attosecond pulses from high-harmonic ...
Survival of Floquet-Bloch States in the Presence of Scattering
(American Chemical Society, 2021-06-23)
Floquet theory has spawned many exciting possibilities for electronic structure control with light, with enormous potential for future applications. The experimental demonstration in solids, however, remains largely ...
Complex Networks Reveal Emergent Interdisciplinary Knowledge in Wikipedia
(Springer Nature, 2021-05-25)
In the last 2 decades, a great amount of work has been done on data mining and knowledge discovery using complex networks. These works have provided insightful information about the structure and evolution of scientific ...
Inelastic Helium Atom Scattering from Sb2Te3(111): Phonon Dispersion, Focusing Effects and Surfing
(Royal Society Of Chemistry, 2021-04-07)
We present an experimental study of inelastic scattering processes on the (111) surface of the topological insulator Sb2Te3 using helium atom scattering. In contrast to other binary topological insulators such as Bi2Se3 ...
Tunable 3D/2D magnetism in the (MnBi2Te4)(Bi2Te3)mtopological insulators family
(Nature, 2020-08-03)
Feasibility of many emergent phenomena that intrinsic magnetic topological insulators (TIs) may host depends crucially on our ability to engineer and efficiently tune their electronic and magnetic structures. Here we report ...
Evidence for a Spin Acoustic Surface Plasmon from Inelastic Atom Scattering
(Nature, 2021-01-15)
Closed-shell atoms scattered from a metal surface exchange energy and momentum with surface phonons mostly via the interposed surface valence electrons, i.e., via the creation of virtual electron-hole pairs. The latter can ...
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 ...
Crowded Solutions of Single-Chain Nanoparticles under Shear Flow
(Royal Society Of Chemistry, 2021-03-04)
Single-chain nanoparticles (SCNPs) are ultrasoft objects obtained through purely intramolecular cross-linking of single polymer chains. By means of computer simulations with implemented hydrodynamic interactions, we ...
Topologization of Beta-Antimonene on Bi2Se3 Via Proximity Effects
(Nature, 2020-09-03)
Topological surface states usually emerge at the boundary between a topological and a conventional insulator. Their precise physical character and spatial localization depend on the complex interplay between the chemical, ...