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Spin wave excitations of magnetic metalorganic materials
Stockholms universitet, Nordiska institutet för teoretisk fysik (Nordita).
Stockholms universitet, Nordiska institutet för teoretisk fysik (Nordita).
Stockholms universitet, Nordiska institutet för teoretisk fysik (Nordita).ORCID-id: 0000-0001-9285-0165
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Rekke forfattare: 52020 (engelsk)Inngår i: Physical Review Materials, E-ISSN 2475-9953, Vol. 4, nr 2, artikkel-id 024409Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2020. Vol. 4, nr 2, artikkel-id 024409
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URN: urn:nbn:se:su:diva-180409DOI: 10.1103/PhysRevMaterials.4.024409ISI: 000514191700003OAI: oai:DiVA.org:su-180409DiVA, id: diva2:1420472
Tilgjengelig fra: 2020-03-30 Laget: 2020-03-30 Sist oppdatert: 2022-03-23bibliografisk kontrollert

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

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