Results 101 to 110 of about 21,681 (299)
Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut
Advanced Science, EarlyView.We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee +12 more
wiley +1 more source
Advanced Science, EarlyView.Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu +3 more
wiley +1 more source
, 1997 The magnetic properties of the Nd2Fe17-xSix intermetallic compounds are studied by means of spin-polarized supercell calculations in which the selected sites of substitution are close to the situations in real samples.
Huang MZ +3 more
core
Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2
Advanced Science, EarlyView.Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu +5 more
wiley +1 more source
CrystalsCalculation of second-order derivatives of energy using the DFT method is a valuable approach for the estimation of both the thermodynamical and mechanical properties of organic crystals from the first principles.
Aleksandr S. Dubok, Denis A. Rychkov
doaj +1 more source
Multimode Lasing in Supercell Plasmonic Nanoparticle Arrays
Multicolor light sources can be used in applications such as lighting and multiplexing signals. In photonic and plasmonic systems, one way to achieve multicolor light is via multimode lasing.
Päivi Törmä (17125754) +3 more
core +1 more source
Supercell thunderstorms in complex topography - how mountain valleys with lakes can increase occurrence frequency [PDF]
This study investigates the effects of lakes in mountainous terrain on the evolution of supercell thunderstorms. With a newly developed radar-based, mesocyclone-detection algorithm, a recent study has characterized the occurrence and evolution of ...
Rotunno, Richard +3 more
core +2 more sources
Convergence rates of supercell calculations in the reduced Hartree-Fock model [PDF]
, 2015 This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space.
Lahbabi, Salma +3 more
core +1 more source
Advanced Science, EarlyView.Interlayer sliding in the RuO2Zn2F2 bilayer induces ferroelectricity and enables reversible valley polarization switching. The electric dipole and valley‐resolved band edges are intimately coupled, revealing sliding ferroelectricity as a powerful mechanism for electrical control of valley degrees of freedom in 2D materials.
Djamel Bezzerga +3 more
wiley +1 more source
Advanced Science, EarlyView.Single‐atom Cu intercalation enables porous AB3 monolayers to integrate ferroelectricity, metallicity, topology, and hydrogen evolution catalysis in one platform. Switchable FE polarization modulates work function and hydrogen adsorption thermodynamics, providing an electrically controllable route to activate basal‐plane HER activity in topological ...
Rongxuan Lu +4 more
wiley +1 more source