Results 51 to 60 of about 1,610,034 (354)
Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery
Advanced Functional Materials, EarlyView.Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang +3 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Here, we develop a high‐throughput algorithm that accelerates the elucidation of phase diagrams of topological spin textures using limited computational resources at high numerical accuracy. Applying this framework to the van der Waals magnet CrSBr, we unveiled a hierarchy of previously unknown topological textures (domain‐wall bimerons, bimeron chains,
Andrew Lyall +4 more
wiley +1 more source
Ab initio calculations of reactions of light nuclei
EPJ Web of Conferences, 2017 An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable as a support tool for accurate evaluations of crucial reaction ...
Hupin Guillaume +2 more
doaj +1 more source
Topological Semimetals Studied by Ab Initio Calculations [PDF]
Journal of the Physical Society of Japan, 2018 11 pages, 11 figures, to appear in J. Phys.
Hirayama, Motoaki +2 more
openaire +2 more sources
Advanced Functional Materials, EarlyView.Rapid thermal annealing reconstructs the BCFO/Nb:STO interface into an atomically thin reconstructed interfacial layer, which reshapes the tunneling barrier and converts a high‐TER ferroelectric tunnel junction into an intrinsically nonlinear, self‐rectifying device.
Hojin Lee +21 more
wiley +1 more source
Frontiers in Chemistry, 2019 We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman +8 more
doaj +1 more source
Physical Review Research, 2021 Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data.
G. Massacrier +4 more
doaj +1 more source
Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function
SciPost Physics Lecture Notes, 2022 This lecture note reviews recently proposed sparse-modeling approaches for efficient ab initio many-body calculations based on the data compression of Green's functions.
Hiroshi Shinaoka, Naoya Chikano, Emanuel Gull, Jia Li, Takuya Nomoto, Junya Otsuki, Markus Wallerberger, Tianchun Wang, Kazuyoshi Yoshimi
doaj +1 more source
Amphoteric Cu‐Doping Leading to High Thermoelectric Performance in p‐Type Bismuth Antimony Telluride
Advanced Functional Materials, EarlyView.This study shows that Cu plays two opposite roles in p‐type Bi0.5Sb1.5Te3 depending on the processing route. Under thermodynamic‐equilibrium bulk‐synthesis, Cu mainly occupies cation sites, increases hole concentration, preserves mobility, and slightly reduces lattice heat transport. The best‐performing composition among the investigated series reaches
Moritz Thiem +15 more
wiley +1 more source
Ab initio Vibration-Rotation Spectroscopy
CHIMIA, 2004 This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
doaj +1 more source