Results 111 to 120 of about 166,181 (310)
DFT+U Calculations of Transition Metal Doped AlN
, 2009 The electronic structure of transition metal (TM = V, Cr, Mn, Fe) doped aluminium nitride was presented. The calculations were made within the DFT and DFT+U approach and the supercell approximation.
Kaczkowski, J., Jezierski, A.
core +1 more source
, 2021 This work explores by DFT calculations the ability of oxidized phosphorene to simultaneously remove methylarsenicals from contaminated water sources via adsorption in solid phases.
Kerry, Wrighton-Araneda +2 more
core +1 more source
Ferroelectricity in Antiferromagnetic Wurtzite Nitrides
Advanced Functional Materials, EarlyView.We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa +3 more
wiley +1 more source
Generalization of graph-based active learning relaxation strategies across materials
Machine Learning: Science and TechnologyAlthough density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of machine learning (
Xiaoxiao Wang +8 more
doaj +1 more source
Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework
Advanced Functional Materials, EarlyView.The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu +13 more
wiley +1 more source
Ising Superconductivity and Magnetism in NbSe_{2}
Physical Review X, 2020 Recent studies on superconductivity in NbSe_{2} have demonstrated a large anisotropy in the superconducting critical field when the material is reduced to a single monolayer.
Darshana Wickramaratne +3 more
doaj +1 more source
Advanced Functional Materials, EarlyView.Schematic illustration of ferroelectric‐intercalation‐driven transitions in magnetic configurations and magnonic topological phases, together with the symmetry relations of magnonic Berry curvature. ABSTRACT Magnons in collinear magnets with vanishing net magnetization offer unique advantages for spin transport, including ultrafast dynamics and ...
Yingxi Bai +8 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Oxygen‐tunnel (OT) indium tin oxide (ITO) vertical channel transistors (VCTs) enable reliable, high‐density gain‐cell memory for monolithic 3D integration. A sandwiched SiN/SiO2/SiN OT stack selectively regulates oxygen transport, suppressing parasitic electrode oxidation while stabilizing channel oxygen vacancies, thereby suppressing carrier injection
Hyeonho Gu +17 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Self‐assembled monolayers (SAMs) are promising hole‐transporting materials for organic photovoltaics (OPVs), but suffer from self‐aggregation and poor large‐area uniformity. We find that interfacial modification using nicotinic hydrazide can eliminate the residual SAM aggregates by forming energetically favorable complexes, yielding uniform SAM.
Seongwon Yoon +10 more
wiley +1 more source