Results 51 to 60 of about 51,825 (244)
, 2002 We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction.
A. Filipponi +52 more
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Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics
Advanced Materials, EarlyView.The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades +7 more
wiley +1 more source
Atomic and electronic structure of nitrogen- and boron-doped phosphorene
, 2015 First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines.
Boukhvalov, Danil W.
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Atomistic Mechanisms Triggered by Joule Heating Effects in Metallic Cu‐Bi Nanowires for Spintronics
Advanced Materials, EarlyView.Bi doped metallic Cu nanowires are promising for spintronics thanks to the stabilization of a giant spin Hall effect. However, heat resulting from current injection forces Bi to leave solution, forcing segregation into monoatomic decorations which evolve into coherent crystalline aggregates.
Alejandra Guedeja‐Marrón +6 more
wiley +1 more source
Role of defects in the electronic properties of amorphous/crystalline Si interface
, 2001 The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes ranging from ...
A. Fantoni +30 more
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Polymorph‐Specific Electronic Transduction in WO3 during Molecular Sensing
Advanced Materials, EarlyView.Metal‐oxide polymorphs with similar surface chemistry can nevertheless exhibit distinct sensing properties. In γ‐ and ε‐WO3, analyte adsorption appears comparable; yet, only ε‐WO3 induces a pronounced lattice electronic perturbation that accommodates charge in sub‐conduction band minimum states.
Matteo D'Andria +6 more
wiley +1 more source
SCDM-k: Localized orbitals for solids via selected columns of the density matrix [PDF]
, 2016 The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of delocalized Kohn-Sham ...
Damle, Anil, Lin, Lin, Ying, Lexing
core
Stabilizing topological phases in graphene via random adsorption
, 2012 We study the possibility of realizing topological phases in graphene with randomly distributed adsorbates. When graphene is subjected to periodically distributed adatoms, the enhanced spin-orbit couplings can result in various topological phases. However,
Jiang, Hua +4 more
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Advanced Materials, EarlyView.Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam +6 more
wiley +1 more source
Polarimetric Signatures in Supercell Thunderstorms
Journal of Applied Meteorology and Climatology, 2008 Abstract Data from polarimetric radars offer remarkable insight into the microphysics of convective storms. Numerous tornadic and nontornadic supercell thunderstorms have been observed by the research polarimetric Weather Surveillance Radar-1988 Doppler (WSR-88D) in Norman, Oklahoma (KOUN); additional storm data come from the Enterprise ...
Alexander V. Ryzhkov, Matthew R. Kumjian
openaire +1 more source