Results 81 to 90 of about 1,602 (228)

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Symmetry‐Driven Unconventional Magnetoelectric Coupling in Perovskite Altermagnets: From Bulk to the Two‐Dimensional Limit

Advanced Science, EarlyView.
The symmetry‐driven coexistence of altermagnetism and (anti)ferroelectricity in perovskites shows a strong dimensional dependence. Upon reducing the system from bulk to the two‐dimensional limit, only C‐type antiferromagnetic order retains ferroelectrically switchable altermagnetism, whereas A‐ and G‐type orders become conventional antiferromagnets ...
Zhou Cui, Ziye Zhu, Xunkai Duan, Bowen Hao, Xianzhang Chen, Jiayong Zhang, Tong Zhou   +6 more
wiley   +1 more source

Superatom Distortion Induces Triferroicity and Spin Splitting in Two‐Dimensional Antiferromagnets

Advanced Science, EarlyView.
The incorporation of superatoms into a 2D square lattice induces symmetry breaking, thereby enabling concurrent coupling among magnetism, ferroelectricity, and ferroelasticity. This strategy achieves triferroic behavior—characterized by spin‐split antiferromagnetic ground states—and offers a viable pathway toward energy‐efficient spintronic devices ...
Zhen Gao, Fengxian Ma, Guoping Gao, Weizhen Meng, Ying Liu, Yandong Ma, Yalong Jiao   +6 more
wiley   +1 more source

Interlayer‐Sliding‐Enabled Multiferroicity and Giant Switchable Anomalous Hall Conductivity in RuO2Zn2F2 Bilayer

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, Imran Khan, Ganie Suhail Ahmad, Jisang Hong   +3 more
wiley   +1 more source

Single‐Atom Intercalation‐Driven Topological Ferroelectric Metal for High‐Performance Hydrogen Evolution Reaction

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, Jian Zhang, Jialin Gong, Wenxian Li, Gang Zhang   +4 more
wiley   +1 more source

Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus. [PDF]

Acta Crystallogr D Struct Biol, 2016
Yoshimura M, Chen NC, Guan HH, Chuankhayan P, Lin CC, Nakagawa A, Chen CJ.   +6 more
europepmc   +1 more source

Giant Bulk Photovoltaic Effect in Two‐Dimensional Topological Ferroelectric Semimetal

Advanced Science, EarlyView.
ABSTRACT Ferroelectric (FE) metals have attracted growing interest because they combine ferroelectricity with metallic behavior and enable polarization‐controlled band topology near the Fermi level. However, the number of known ferroelectric metals is still limited.
Jianhua Wang, Xia Cheng, Shibo Fang, Tao Zhu, Xiaodong Zhou, Shifeng Qian, Tie Yang, Wenhong Wang, Yee Sin Ang   +8 more
wiley   +1 more source

Sliding Ferroelectricity Driven Spin‐Layertronics in Altermagnetic Multilayers

Advanced Science, EarlyView.
Integrating sliding ferroelectricity with altermagnetism enables nonvolatile electrical control of spin and layer degrees of freedom. In bilayer CuF2, interlayer translation reverses layer‐locked spin‐split bands, establishing a multifunctional “spin‐layertronic” platform.
Rui Peng, Guangxu Su, Yangyang Fan, Jiaan Li, Fanxin Liu, Yee Sin Ang   +5 more
wiley   +1 more source

Study on the Reaction Mechanism of RuOx and Its Enhanced Hydrogen Evolution Reaction Activity

Advanced Science, EarlyView.
In situ Raman spectroscopy and DFT calculations reveal that, prior to the onset of HER, the surface of RuOx undergoes reversible reduction and structural reconstruction. The resulting Ru(II)O/Ru(IV)O2 configuration is identified as the true catalytically active species.
Liquan Zhang, Haobo Dong, Jianrui Feng, Longxiang Liu, Fei Guo, Liqun Kang, Guoliang Chai, Mohamed A. Ghanem, Xinde Chen, Ivan P. Parkin   +9 more
wiley   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source