Results 91 to 100 of about 379,294 (295)
Ab Initio Theory of Gate Induced Gaps in Graphene Bilayers
, 2007 We study the gate voltage induced gap that occurs in graphene bilayers using \textit{ab initio} density functional theory. Our calculations confirm the qualitative picture suggested by phenomenological tight-binding and continuum models.
A. H. MacDonald +4 more
core +1 more source
Advanced Functional Materials, EarlyView.Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya +22 more
wiley +1 more source
Engineering Strategies for Stable and Long‐Life Alkaline Zinc‐Based Flow Batteries
Advanced Functional Materials, EarlyView.Alkaline zinc‐based flow batteries face persistent challenges from unstable zinc deposition, including dendrite growth, passivation, corrosion, and hydrogen evolution, which severely limit cycling stability. Current research addresses these issues through coordinated electrode structuring, electrolyte regulation, and membrane design to control zinc ...
Yuran Bai +6 more
wiley +1 more source
ELECTRON-ARGON SCATTERING: A HIGH ANGLE MINIMUM IN DIFFERENTIAL CROSS SECTIONS
TASK Quarterly, 2001 Ab initio relativistic calculations of the high angle differential cross section minimum have been presented. Theoretical method is based on the Dirac-Hartree-Fock scattering equation.
VIOLETTA KONOPIŃSKA +2 more
doaj
Ionic Kratzer bond theory and vibrational levels for achiral covalent bond HH [PDF]
, 2008 A dihydrogen Hamiltonian reduces to the Sommerfeld-Kratzer-potential, adapted for field quantization according to old-quantum theory. Constants omega_e, k_e and r_e needed for the H_2 vibrational system derive solely from hydrogen mass m_H.
Van Hooydonk, G.
core +2 more sources
Photoelectron spectra in strong-field ionization by a high frequency field
, 2009 We analyze atomic photoelectron momentum distributions induced by bichromatic and monochromatic laser fields within the strong field approximation (SFA), separable Coulomb-Volkov approximation (SCVA), and ab initio treatment.
Bondar, Denys I. +3 more
core +1 more source
Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor
Advanced Functional Materials, EarlyView.Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben +6 more
wiley +1 more source
Ab initio compressive phase retrieval
, 2008 Any object on earth has two fundamental properties: it is finite, and it is made of atoms. Structural information about an object can be obtained from diffraction amplitude measurements that account for either one of these traits. Nyquist-sampling of the
Marchesini, S.
core +1 more source
Ab initio generalized Langevin equation
Proceedings of the National Academy of SciencesWe introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are
Pinchen Xie, Roberto Car, Weinan E
openaire +3 more sources
Inducing Ferromagnetism by Structural Engineering in a Strongly Spin‐Orbit Coupled Oxide
Advanced Functional Materials, EarlyView.ABSTRACT Magnetic materials with strong spin‐orbit coupling (SOC) are essential for the advancement of spin‐orbitronic devices, as they enable efficient spin‐charge conversion, complex magnetic structures, spin‐valley physics, topological phases and other exotic phenomena.
Ji Soo Lim +19 more
wiley +1 more source