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Spin wave excitations of magnetic metalorganic materials
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).ORCID iD: 0000-0001-9285-0165
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Number of Authors: 52020 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 4, no 2, article id 024409Article in journal (Refereed) Published
Abstract [en]

The Organic Materials Database (OMDB) is an open database hosting about 22 000 electronic band structures, density of states, and other properties for stable and previously synthesized three-dimensional organic crystals. The web interface of the OMDB offers various search tools for the identification of novel functional materials such as band structure pattern matching and density of states similarity search. In this work, the OMDB is extended to include magnetic excitation properties. For inelastic neutron scattering, we focus on the dynamic structure factor S(q, omega) which contains information on the excitation modes of the material. We introduce a new dataset containing atomic magnetic moments and Heisenberg exchange parameters for which we calculate the spin wave spectra and dynamic structure factor with linear spin wave theory and atomistic spin dynamics. We thus develop the materials informatics tools to identify novel functional organic and metalorganic magnets.

Place, publisher, year, edition, pages
2020. Vol. 4, no 2, article id 024409
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Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-180409DOI: 10.1103/PhysRevMaterials.4.024409ISI: 000514191700003OAI: oai:DiVA.org:su-180409DiVA, id: diva2:1420472
Available from: 2020-03-30 Created: 2020-03-30 Last updated: 2022-03-23Bibliographically approved

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Hellsvik, JohanPerez, Roberto DiazGeilhufe, R. MatthiasBalatsky, Alexander

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