Results 121 to 130 of about 1,238,882 (296)
DFT modeling of metallic nanoparticles
, 2018 This chapter introduces relevant theory and results obtained from density functional theory (DFT) calculations to metallic nanoparticles. We present basic aspects of DFT and more specific DFT methods used for metallic systems.
Lucas Garcia Verga +3 more
core +1 more source
Advanced Functional Materials, EarlyView.This study introduces selenium‐integrated cyanine dye (Se‐Cyn), with superior photostability, absorption, and photothermal efficiency, outperforming ICG in NIR window. Its nanoparticle form remains stable in water, accumulates in tumors, and enables strong optoacoustic imaging and effective phototherapy outcomes.
Divyesh Shelar +11 more
wiley +1 more source
Investigation of the microscopic behavior of Mott insulators by means of the density functional theory and many-body methods [PDF]
, 2012 The objective of this work is twofold. First, we explore the performance of the density functional theory (DFT) when it is applied to solids with strong electronic correlations, such as transition metal compounds.
Foyevtsova, Kateryna
core
Energetics of charge transfer excitations from DFT ground-state calculations
, 2017 Energetics of charge transfer excitations from DFT ground-state calculationsCharge transfer excitations (CTE) are of interest in photovolatics, organic electronics and molecular and organic magnetism. The energetics and oscillator strengths of CTE can be
Würdemann, Rolf, Walter, Michael
core +1 more source
Efficient Magnetization Switching Driven by Orbital Torque in Light 3d Transition‐Metal Nitrides
Advanced Functional Materials, EarlyView.Efficient magnetization switching is demonstrated through orbital torque generated from light 3d transition‐metal nitride. Transition‐metal nitrides are established as effective sources of orbital angular momentum for current‐induced switching, highlighting their potential for low‐power next‐generation orbitronic devices beyond conventional heavy‐metal‐
Gaurav K. Shukla +3 more
wiley +1 more source
How the Porous Transport Layer Dictates Membrane Electrode Assembly Performance of IrO2 Catalysts
Advanced Functional Materials, EarlyView.The Schottky barrier formed at the catalyst | PTL interface critically governs both the initial performance and long‐term durability of the PEMWE, and its magnitude is dictated by the catalyst's work function. This limitation can be resolved by combining a rutile IrO2 core for efficient electron transfer with an amorphous IrOx shell for high surface ...
Hyeseong Jeon +6 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Iontronic gating in a battery‐inspired device modulates the relative weight of surface‐associated and bulk‐like transport fingerprints in (Bi1‐xSbx)2Te3, resulting in phenomenological valve‐like transport behavior. The strongest WAL‐associated coherent transport signatures emerge near the transport‐defined carrier compensation regime at ultra‐low gate ...
Gabriel Vinicius de Oliveira Silva +5 more
wiley +1 more source
Self‐Adaptive Gradient Interphase Enables Durable Solid‐State Lithium Metal Batteries
Advanced Functional Materials, EarlyView.This work presents a machine learning‐guided interfacial design that forms a self‐adaptive graded interphase on lithium metal anode. A B105M40 composite interlayer evolves into lithiophilic, porous, and fast‐ion‐conducting phases, enabling intimate contact, dendrite suppression, and uniform lithium deposition.
Hongmin Liu +9 more
wiley +1 more source
Heteroengineering‐Induced Electronic Reconstruction for Ammonium‐Ion Energy Storage
Advanced Functional Materials, EarlyView.An integrated electronic reconstruction behavior is induced by local heteroengineering on VO2(B) electrode material surface of NH4+ supercapacitor, rationally modulating the electronic structure, enabling enhanced intrinsic conductivity and extra driving force for NH4+ intercalation reaction.
Ji‐Chi Liu +11 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Epitaxial strain drives oxygen‐octahedral reconfiguration in Sr2FeReO6 double‐perovskite thin films, inducing orbital‐selective reconstruction of Re 5d states through modified Fe–O–Re hybridization. This coupled lattice–orbital response enables magnetic easy‐axis reversal and a transition from metallic‐like to semiconducting‐like transport.
Gahee Noh +10 more
wiley +1 more source