Results 151 to 160 of about 161,334 (315)

Slight Truncation Changes in Iron Oxide Nanocubes Strongly Affect Their Magnetic Properties

Advanced Functional Materials, EarlyView.
Subtle variations in nanoparticle morphology can lead to significant changes in functional properties. An automated shape‐fitting method captures minor differences in corner truncation between iron oxide nanocubes of similar sizes synthesized under identical conditions, revealing pronounced disparities in their magnetic and hyperthermia behavior ...
Kingsley Poon, Raúl López‐Martín, Verner Håkonsen, Nader Yaacoub, Francisco J. Terán, Alberto López Ortega, Jose A. De Toro, Gurvinder Singh   +7 more
wiley   +1 more source

New methods for the computation of the linear response within the density functional theory in spin polarized system (Metodi innovativi per il calcolo della risposta lineare in density functional theory per sistemi spin polarizzati)

, 2012
In the present thesis we study absorption spectra of spin polarized isolated systems. Thus we introduce the density functional theory (DFT) formalism and its time dependent extension (TDDFT) together with the approximation used. In particula the Casida formulation of TDDFT is described.
openaire   +2 more sources

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, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +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, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Role of Intrinsic Electron Trapping in Negative Charging of Amorphous Alumina

Advanced Functional Materials, EarlyView.
Intrinsic electron trapping in amorphous Al2O3 is examined using hybrid‐DFT models spanning a wide density range. Both spontaneous and thermally activated trapping are identified, with pronounced spontaneous localization in dense, partly crystallized structures.
Jack W. Strand, Kaja H. Hiorth, David Gao, Valeri Afanas'ev, Jaakko Akola, Alexander L. Shluger   +5 more
wiley   +1 more source

The Promises and Perils of Agent-Based Computational Economics [PDF]

In this paper I analyse the main strengths and weaknesses of agent-based computational models. I first describe how agent-based simulations can complement more traditional modelling techniques.
Matteo Richiardi
core  

Emergent Topological Magnons and Thermal Hall Effect in 2D Filling‐Enforced Fully Compensated Ferrimagnets

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, Bo Yuan, Zhenzhou Guo, Jian Zhang, Ying Dai, Baibiao Huang, Xiaotian Wang, Chengwang Niu, Gang Zhang   +8 more
wiley   +1 more source

Adaptive Tensor Train Metadynamics for High-Dimensional Free Energy Exploration. [PDF]

J Chem Theory Comput
Strand NE, Yang S, Khoo Y, Dinner AR.
europepmc   +1 more source

Magnetic monopoles in chiral magnets & frustrated magnetism on the swedenborgite lattice

, 2015
This thesis deals with magnetic order in condensed matter systems and is divided into three parts. The first part gives a closed and self-contained introduction to the Monte Carlo methods used within this thesis with a special emphasis on a recently ...
Buhrandt, Stefan, Sub Cond-Matter Theory, Stat & Comp Phys, Theoretical Physics, Condensed Matter Theory, Statistical and Computational Physics   +3 more
core  

Mechanical Behavior and Fracture Mechanisms of MXene/PVDF Nanocomponsites: In Situ Characterization and Multiscale Analysis

Advanced Functional Materials, EarlyView.
Multiscale experiments and modeling reveal how Ti3C2Tx MXene nanosheets reinforce PVDF nanocomposites. An optimal MXene loading (∼1 wt.%) nearly doubles tensile strength through efficient stress transfer, flake alignment, and crack‐deflection mechanisms, transforming ductile polymer behavior into a controlled multi‐stage fracture pathway which aligns ...
Bita Soltan Mohammadlou, James FitzPatrick, Li Meng, Kateryna Shevchuk, Ahmad Najafi, Yury Gogotsi   +5 more
wiley   +1 more source