98%
921
2 minutes
20
The effects of competing magnetic interactions in stabilizing different spin configurations are drawing renewed attention in order to unveil emerging topological spin textures and to highlight microscopic mechanisms leading to their stabilization. The possible key role of the two-site exchange anisotropy in selecting specific helicity and vorticity of skyrmionic lattices has only recently been proposed. In this work, we explore the phase diagram of a frustrated localized magnet characterized by a two-dimensional centrosymmetric triangular lattice, focusing on the interplay between the two-ion anisotropy and the single-ion anisotropy. The effects of an external magnetic field applied perpendicularly to the magnetic layer, are also investigated. By means of Monte Carlo simulations, we find an abundance of different spin configurations, going from trivial to high-order Q skyrmionic and meronic lattices. In closer detail, we find that a dominant role is played by the two-ion over the single-ion anisotropy in determining the planar spin texture; the strength and the sign of single ion anisotropy, together with the magnitude of the magnetic field, tune the perpendicular spin components, mostly affecting the polarity (and, in turn, the topology) of the spin texture. Our analysis confirms the crucial role of the anisotropic symmetric exchange in systems with dominant short-range interactions; at the same time, we predict a rich variety of complex magnetic textures, which may arise from a fine tuning of competing anisotropic mechanisms.
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8397980 | PMC |
http://dx.doi.org/10.3390/nano11081873 | DOI Listing |
Chem Sci
September 2025
College of Chemistry and Materials Engineering, Wenzhou University Wenzhou Zhejiang 325035 P. R. China
Sodium-ion batteries (SIBs) are promising alternatives to lithium-ion batteries (LIBs) owing to abundant resources and cost-effectiveness. However, cathode materials face persistent challenges in structural stability, ion kinetics, and cycle life. This review highlights the transformative potential of high-entropy (HE) strategies that leveraging multi-principal element synergies to address these limitations entropy-driven mechanisms.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
September 2025
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, Vienna, 1090, Austria.
Density functional theory (DFT) is the standard approach for modeling MIL-101(Fe) and related Fe-based metal-organic frameworks, typically assuming a ferromagnetic high-spin configuration. However, this widely adopted approach overlooks a key electronic feature: Spin frustration in the triangular -O) nodes. Using flip-spin, broken-symmetry DFT, we identify the true ground state as an antiferromagnetic state that standard DFT fails to capture.
View Article and Find Full Text PDFNat Commun
September 2025
Physikalisches Institut, Karlsruhe Institute of Technology, Karlsruhe, Germany.
Precise control of spin states and spin-spin interactions in atomic-scale magnetic structures is crucial for spin-based quantum technologies. A promising architecture is molecular spin systems, which offer chemical tunability and scalability for larger structures. An essential component, in addition to the qubits themselves, is switchable qubit-qubit interactions that can be individually addressed.
View Article and Find Full Text PDFChem Sci
August 2025
Department of Chemistry, University of Pennsylvania 231 South 34th Street Philadelphia PA 19104 USA
Using an Earth-abundant transition metal to mediate formation and splitting of C-C σ-bonds, in response to electrical stimuli, constitutes a promising strategy to construct complex organic skeletons. Here, we showcase how [ BuN][N] reacts with an isocyanide adduct of a tetrahedral and high-spin Ti complex, [(Tp )TiCl] (1), to enact N-atom transfer, C-N bond formation, and C-C coupling, to form a dinuclear complex, [(Tp )Ti{AdN(N)C-C(N)NAd}Ti(Tp )] (3), with two Ti ions bridged by a disubstituted oxalimidamide ligand ( Bu = -butyl, Tp = hydrotris(3--butyl-5-methylpyrazol-1-yl)borate, Ad = 1-adamantyl). Magnetic and computational studies reveal two magnetically isolated d Ti ions, and electrochemical studies unravel a reversible two-electron oxidation at -0.
View Article and Find Full Text PDFJ Photochem Photobiol B
September 2025
College of Science, Northeast Forestry University, Harbin 150040, China. Electronic address:
This study employs a suite of quantum chemical methods to systematically investigate the photoisomerization mechanism and antioxidant activity of resveratrol (Res) and two key derivatives, Azo-Resveratrol (AzoRes) and Dihydro-Resveratrol (dhRes), thereby elucidating the impact of molecular scaffold modification on their structure-activity relationships. Employing density functional theory (DFT), time-dependent DFT (TD-DFT), spin-flip TD-DFT and multistate complete active space second-order perturbation theory (MS-CASPT2), we investigated the geometric configurations, absorption spectra, photoisomerization pathways, and key antioxidant parameters for all three molecules. The results reveal that the substitution of the CC bond with an NN linkage (AzoRes) induces a bathochromic shift in the absorption spectrum, introduces a low-energy n → π* transition, and facilitates a barrierless photoisomerization pathway.
View Article and Find Full Text PDF