Results 121 to 130 of about 166,181 (310)

DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals

, 2017
In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials.
Ye Xu (29869), Charles T. Campbell (1285473), Jean-Sabin McEwen (1660174), Carolin Rieg (3796909), Alyssa J. R. Hensley (1660177), Thanh Dang (181628), Emily Anderst (3796906), Kushal Ghale (1501315), Felix Studt (1317543)   +8 more
core   +1 more source

Raw DFT calculations

Raw density functional theory calculations (Turbomole) of monomeric and dimeric species.
openaire   +1 more source

Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor

Advanced Functional Materials, EarlyView.
Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben, Nicolas Gauquelin, Arno Annys, Zhaoliang Liao, Jo Verbeeck, Guus Rijnders, Gertjan Koster   +6 more
wiley   +1 more source

X‐Functionality–Driven Photocatalytic Hydrogen Evolution in 2D 4‐X‐PEA2SnI4 Perovskites

Advanced Functional Materials, EarlyView.
We report a water‐based synthesis of 2D 4‐X‐PEA2SnI4 perovskite microcrystals with prominent photocatalytic (PC) activity for H2 production. The synergy between organic functionalization and HI‐derived iodide scavenges holes suppress octahedral distortion, and favor electron accumulation, enabling a PC H2 evolution ∼20 µmol·g−1 and long‐term stability ...
Taeyeon Kim, Gayoung Seo, Seong Yeon Park, Juwon Jang, Yunho Ahn, Samiksha Mukesh Jain, Samrat Das Adhikari, Harumi Correa‐Leiva, Ignacio Utreras‐Asenjo, Oscar A. Douglas‐Gallardo, Carina Pareja‐Rivera, Kayoung Cho, Byeongsung Kim, Jhonatan Rodriguez‐Pereira, Eunseo Choi, JaeHong Park, Jin Ho Bang, Danilo H. Jara‐Quinteros, Sixto Giménez, Seog Joon Yoon, Andrés F. Gualdrón‐Reyes, Iván Mora‐Seró   +21 more
wiley   +1 more source

DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters

, 2019
The Mexican enhanced genetic algorithm has been used to study the structural and energetic properties of Pd, Ni, and Ni–Pd nanocluster structures with 3–10 atoms.
Alejandra Granja-DelRío (6817109), Heider A. Abdulhussein (7518083), Roy L. Johnston (1291686)   +2 more
core   +1 more source

Supercell Band Calculations and Correlation for High-𝑇𝐶 Copper Oxide Superconductors

Advances in Condensed Matter Physics, 2010
First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-𝑇𝐶 copper oxides.
T. Jarlborg
doaj   +1 more source

Unlocking Multi‐Valley Energy Pockets and Interface‐Induced Phonon Filtering in InSb Thermoelectrics by Reaction‐Driven Interface Engineering

Advanced Functional Materials, EarlyView.
InSb, a narrow‐bandgap semiconductor with high carrier mobility, is promising for thermoelectric energy conversion but suffers from high lattice thermal conductivity and strong bipolar conduction. Here, in situ interface engineering using Co2O3 nanoprecursors forms hierarchical CoSbx/In2O3/CoSb3 heterostructures that enhance phonon scattering and ...
Jiwu Xin, Xiao Yang, Xiao‐Lei Shi, Chengyun Xu, Xi Ling, Pengyu Zhang, Jinfeng Dong, Yong Du, Haisheng Chen, Ting Zhang, Zhi‐Gang Chen   +10 more
wiley   +1 more source

The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates

Molecules
Boron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and ...
Muhamad Jalu Purnomo, Yosi Febrita, Okto Dinaryanto, Wojciech Gierlotka, Ing-Song Yu   +4 more
doaj   +1 more source

Hydrogen‐Bond–Driven Ion Retention in Electrolyte‐Gated Synaptic Transistors

Advanced Functional Materials, EarlyView.
Anion molecular design governs ion–polymer interactions in electrolyte‐gated synaptic transistors. Asymmetric anions induce hydrogen‐bond interactions that suppress ion back‐diffusion and stabilize doping, enabling enhanced nonvolatile synaptic properties.
Donghwa Lee, Hyoik Jang, Myeongjin An, Junho Sung, Chaeyeon Han, Eunho Lee   +5 more
wiley   +1 more source

Polymer Interface Enables Reversible Quasi‐Solid Sulfur Conversion in Sodium‐Sulfur Batteries

Advanced Functional Materials, EarlyView.
The polymer interface enables a stable quasi‐solid sulfur conversion pathway in room‐temperature Na─S batteries. The coating regulates Na+ transport, stabilizes the cathode–electrolyte interphase, and accommodates mechanical stress, suppressing electrolyte decomposition and sulfur migration, thereby improving reaction uniformity, reducing polarization,
Reza Andaveh, Ying Zhao, Enzhong Jin, Zixin Zhang, Vinicius Martins, Parham Pirayesh, Yi Gan, Yi Yuan, Yijia Wang, Frederick Benjamin Holness, Changhong Cao, Jun Song, Yang Zhao   +12 more
wiley   +1 more source