Results 41 to 50 of about 51,825 (244)
One-dimensional ballistic transport with FLAPW Wannier functions [PDF]
, 2012 We present an implementation of the ballistic Landauer-B\"uttiker transport scheme in one-dimensional systems based on density functional theory (DFT) calculations within the full-potential linearized augmented plane-wave (FLAPW) method.
Freimuth, Frank +4 more
core +2 more sources
Strain Engineering of Magnetoresistance and Magnetic Anisotropy in CrSBr
Advanced Materials, EarlyView.Biaxial compressive strain significantly enhances magnetoresistance and critical saturation fields in thin flakes of the 2D magnet CrSBr, along all three crystallographic axes. First‐principles calculations link these effects to strain‐induced increases in exchange interactions and magnetic anisotropy.
Eudomar Henríquez‐Guerra +19 more
wiley +1 more source
Advanced Materials, EarlyView.AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll +19 more
wiley +1 more source
DCMIP2016: the splitting supercell test case [PDF]
Geoscientific Model Development, 2019 Abstract. This paper describes the splitting supercell idealized test case used in the 2016 Dynamical Core Model Intercomparison Project (DCMIP2016). These storms are useful test beds for global atmospheric models because the horizontal scale of convective plumes is O(1 km), emphasizing non-hydrostatic dynamics. The test case simulates a supercell on a
C. M. Zarzycki +29 more
openaire +4 more sources
, 2011 In this study we discuss the performance of approximate SQS supercell models in describing the cubic elastic properties of B1 (rocksalt) Ti$_{0.5}$Al$_{0.5}$N alloy by using a symmetry based projection technique.
Ferenc Tasnádi +4 more
core +2 more sources
Advanced Materials, EarlyView.Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje +7 more
wiley +1 more source
Advanced Materials, EarlyView.Magnetic doping of the topological insulator Bi2Te3 with erbium adatoms induces out‐of‐plane magnetism and breaks time‐reversal symmetry, opening a Dirac gap and driving a Fermi surface transition from hexagonal to star‐of‐David geometry. Microscopy, spectroscopy, and magnetic dichroism reveal atomically controlled magnetic interactions that tailor the
Beatriz Muñiz Cano +18 more
wiley +1 more source
Resolving the Structural Duality of Graphene Grain Boundaries
Advanced Materials, EarlyView.Cantilever ncAFM resolves the atomic structure of grain boundaries in graphene, revealing coexisting stable and metastable types. Both contain pentagon/heptagon defects, but metastable GBs show irregular geometries. Modeling shows metastable GBs form under compression, exhibiting vertical corrugation, while stable GBs are flat.
Haojie Guo +11 more
wiley +1 more source
Tellurium vacancy in cadmium telluride revisited: size effects in the electronic properties
, 2015 The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell calculation is not suitable to
Menéndez-Proupin, E., Orellana, W.
core +2 more sources
A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments
Advanced Materials, EarlyView.The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal +14 more
wiley +1 more source