Ab initio self-trapped excitons

[2311.12662] Ab initio self-trapped excitons Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Materials Science arXiv:2311.12662 (cond-mat) [Submitted on 21 Nov 2023] Title: Ab initio self-trapped excitons Authors: Yunfei Bai , Yaxian Wang , Sheng Meng View a PDF of the paper titled Ab initio self-trapped excitons, by Yunfei Bai and 2 other authors View PDF HTML (experimental) Abstract: We propose a new formalism and an effective computational framework to study self-trapped excitons (STE) in insulators and semiconductors from first principles. Using the many-body Bethe-Salpeter equation in combination with perturbation theory, we are able to obtain the mode- and momentum-resolved exciton-phonon coupling matrix element in a perturbative scheme, and explicitly solve the real space localization of the electron (hole), as well as the lattice distortion. Further, this method allows to compute the STE potential energy surface and evaluate the STE formation energy and Stokes shift. We demonstrate our approach using two-dimensional magnetic semiconductor chromium trihalides and a wide-gap insulator BeO, the latter of which features dark excitons, and make predictions of their Stokes shift and coherent phonon generation which we hope to spark future experiments such as photoluminescence and transient absorption studies. Comments: 7 pages; 3 figures Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2311.12662 [cond-mat.mtrl-sci] (or arXiv:2311.12662v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2311.12662 Focus to learn more arXiv-issued DOI via DataCite Related DOI : https://doi.org/10.1103/PhysRevLett.133.046903 Focus to learn more DOI(s) linking to related resources Submission history From: Yaxian Wang [ view email ] [v1] Tue, 21 Nov 2023 15:11:00 UTC (2,065 KB) Full-text links: Access Paper: View a PDF of the paper titled Ab initio self-trapped excitons, by Yunfei Bai and 2 other authors View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2023-11 Change to browse by: cond-mat References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: 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) Major funding support from

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