Results 51 to 60 of about 631,655 (244)
Advanced Engineering Materials, EarlyView.Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari +5 more
wiley +1 more source
Journal of High Energy Physics, 2015 44+11 pages, many figures, added how to extract critical exponent from bulk (Fig.
Lunts, Peter +5 more
openaire +4 more sources
Advanced Functional Materials, EarlyView.P4bm framework in NaNbO3‐Ba(Ti, Hf)O3 ferrodistortive relaxor entails short‐range and highly‐polar ferrodistortive orders. The abundant highly‐polar orders facilitate to increase entropy change, and robust octahedral oxygen tilt enables to impede thermal perturbations.
Feng Li +11 more
wiley +1 more source
Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions
, 2007 The study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn ...
Fattebert, Jean-Luc +4 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
Optical Signature of Moiré Superlattices Formed by Twisted SrTiO3 Membranes
Advanced Functional Materials, EarlyView.We discover optical signatures from bonded interfaces in twisted SrTiO3 moiré superlattices, including low‐frequency Raman vibrational modes and strong second‐harmonic generation, consistent with strong interlayer coupling inferred from cross‐sectional electron microscopy and ab initio calculations. ABSTRACT Moiré superlattices formed at the interfaces
T. A. M. Ragib Shahriar +13 more
wiley +1 more source
Ab initio nonrigid X-ray nanotomography
Nature Communications, 2019 Radiation induced sample deformation can be a limiting factor for X-ray imaging resolution at the nanoscale. The authors report a tomographic model that estimates and accounts for morphological changes during data acquisition and enables reconstruction ...
Michal Odstrcil +7 more
doaj +1 more source
An Iterative Ab Initio Non-Hermitian Floquet Method for Photoionization Resonances [PDF]
, 2020 We present an efficient ab initio non-Hermitian Floquet method for computing the photoionization resonances of an electronic system interacting with linearly polarizedmonochromatic laser light.
sajeev, Y
core +1 more source
Network Topology Governs Photocatalytic Water Splitting in Organic Two‐Dimensional Crystals
Advanced Functional Materials, EarlyView.Network topology in organic two‐dimensional crystals (O2DCs) dictates the photocatalytic water splitting performance. Kagome‐lattice O2DCs exhibit strong electron‐hole mass asymmetry, spatially separated carriers, and longer recombination lifetimes, exceeding rhombic isomers.
Preeti Bhauriyal, Thomas Heine
wiley +1 more source
Indonesian Journal of Chemistry, 2010 Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene.
Hanggara Sudrajat +3 more
doaj +1 more source