Results 161 to 170 of about 631,655 (244)

Ab-initio calculations of structural, electronic, and magnetic properties of Li based heusler compounds

In today's technology, the basic properties of these materials must be known to benefit from the material that is produced artificially or exists naturally.
Ayhan, Seyfettin, Balci, Gulten Kavak
core   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut

Advanced Science, EarlyView.
We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee, Hyung‐Jin Choi, Kun Hee Ye, Haneul Choi, Byeong‐hyeon Lee, Min‐Seok Kim, Dong‐Hun Han, June Hyuk Lee, Sung Ok Won, Tae Heon Kim, Hye Jung Chang, Jung‐Hae Choi, Seung‐Hyub Baek   +12 more
wiley   +1 more source

Deciphering Short‐Range Order in 2D Transition Metal Dichalcogenides: From Origin to Multi‐Scale Property Modulation

Advanced Science, EarlyView.
Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu, Linggang Zhu, Jian Zhou, Zhimei Sun   +3 more
wiley   +1 more source

Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2

Advanced Science, EarlyView.
Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu, Jingbo Bai, Yali Yang, Shifeng Qian, Xiaotian Wang, Zhuhong Liu   +5 more
wiley   +1 more source

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