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 +6 more
wiley +1 more source
Ab Initio Calculations on the Ground and Excited Electronic States of Thorium-Ammonia, Thorium-Aza-Crown, and Thorium-Crown Ether Complexes. [PDF]
Molecules, 2023 Lu Z, Jackson BA, Miliordos E.
europepmc +1 more source
Nuclear moments, charge radii, and magnetization distribution parameters of Ag isotopes from laser spectroscopy and \textit{ab initio} electronic-structure calculations [PDF]
Leonid V. Skripnikov +4 more
openalex +1 more source
Ab Initio Calculations of Oxosulfatovanadates. [PDF]
Acta Chemica Scandinavica, 1996 Torben Frøberg +10 more
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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 +6 more
wiley +1 more source
Exploring Hydrogen Incorporation into the Nb4AlC3 MAX Phases: Ab Initio Calculations. [PDF]
Materials (Basel), 2022 Fu Y +8 more
europepmc +1 more source
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 +3 more
wiley +1 more source
A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations. [PDF]
Nanomaterials (Basel), 2023 Al Bouzieh N +3 more
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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 +4 more
wiley +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 +8 more
wiley +1 more source