Electronic structure, magnetic interactions, and magnonics of 2D trichloride materials

[2608.27747] Electronic structure, magnetic interactions, and magnonics of 2D trichloride materials Skip to main content Search Submit Donate Log in Condensed Matter > Materials Science arXiv:2608.27747 (cond-mat) [Submitted on 27 Aug 2026] Title: Electronic structure, magnetic interactions, and magnonics of 2D trichloride materials Authors: Krishna Prasad Chapai , Yogendra Limbu , Gopi Chandra Kaphle , Durga Paudyal View PDF HTML (experimental) Abstract: Using advanced density functional theory, this study demonstrates the robust thermodynamic, structural, and dynamical stability of pristine, 3d-doped (Ti, Cr), and 4f-doped (Ce) transition metal trichlorides (MCl3). While standard generalized gradient approximation (GGA) incorrectly predicts metallic behavior, hybrid functional calculations successfully capture their semiconducting nature, yielding accurate band gaps of 2.54 eV (VCl3), 4.01 eV (CrCl3), and 2.61 eV (TiCl3). These materials exhibit intrinsic ferromagnetism, with CrCl3 displaying overlapping topological features in both its magnon and phonon dispersions along the high-symmetry K direction, which induces magnon-phonon coupling. Incorporating 3d dopants into VCl3 successfully tunes the bandgap (1.32 eV for Ti and 2.74 eV for Cr) without destroying ferromagnetism, while 4f Ce-doping in CrCl3 introduces localized states below the Fermi level that yield strong nearest-neighbor exchange coupling. Ultimately, this electronic and magnetic tunability highlights the potential of these 2D trichlorides in advanced spintronic functionalities. Comments: 10 pages, 8 figures Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2608.27747 [cond-mat.mtrl-sci] (or arXiv:2608.27747v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2608.27747 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Yogendra Limbu [ view email ] [v1] Thu, 27 Aug 2026 22:21:09 UTC (2,589 KB) Full-text links: Access Paper: View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-08 Change to browse by: cond-mat References & Citations SciX Google Scholar Semantic Scholar export BibTeX citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab)

Related documents

• Electronic structure, magnetic interactions, and magnonics of 2D trichloride materials#779667
• In-situ investigation of local structure, magnetic properties, and pore dynamics during CO2 adsorption in a third-generation 1,2,4-triazolyl-isophthalate-based copper MOF#286097
• Valley- and Spin-Dependent Electronic and Transport Properties of Two-Dimensional Altermagnetic Titanium-Based Chalcogenide Halides#1109126
• Structure and Dynamics of Paramagnetic Iron(II) Sites from the DFT-Assisted Solid-State NMR of Molecular and Surface Species#68255
• A Three‐Dimensional Structural Model for Predicting Magnetic Exchange and Hydrogen Positions in Bis‐μ‐Hydroxido Cu(II) Dimers#153613