2026-04-28T22:45:45Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/47612024-07-24T11:19:55Zcom_10259_9476com_10259.4_106com_10259_2604col_10259_9477

Arapan, Sergiu 33 500 Nieves Cordones, Pablo 392 500 0000-0002-6633-9643 Cuesta López, Santiago 133 500 0000-0002-7401-3889 2018-03-21T08:33:21Z 2018-03-21T08:33:21Z 2018-02 0021-8979 http://hdl.handle.net/10259/4761 10.1063/1.5004979 We study the capability of a structure predicting method based on genetic/evolutionary algorithm for a high-throughput exploration of magnetic materials. We use the USPEX and VASP codes to predict stable and generate low-energy meta-stable structures for a set of representative magnetic structures comprising intermetallic alloys, oxides, interstitial compounds, and systems containing rare-earths elements, and for both types of ferromagnetic and antiferromagnetic ordering. We have modified the interface between USPEX and VASP codes to improve the performance of structural optimization as well as to perform calculations in a high-throughput manner. We show that exploring the structure phase space with a structure predicting technique reveals large sets of low-energy metastable structures, which not only improve currently exiting databases, but also may provide understanding and solutions to stabilize and synthesize magnetic materials suitable for permanent magnet applications. EU H2020 Program Project NOVAMAG: Novel, critical materials free, high anisotropy phases for permanent magnets, by design (Project ID: 686056). application/pdf eng AIP Publishing Journal of Applied Physics. 2018, V. 123, n. 8, 083904 https://doi.org/10.1063/1.5004979 info:eu-repo/grantAgreement/EC/H2020/686056 Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess A high-throughput exploration of magnetic materials by using structure predicting methods info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/4761/8/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 8 THUMBNAIL Arapan-JAP_2018.pdf.jpg Arapan-JAP_2018.pdf.jpg IM Thumbnail image/jpeg 5007 https://riubu.ubu.es/bitstream/10259/4761/7/Arapan-JAP_2018.pdf.jpg c5ec5a2b93577813258236dc42ba9519 MD5 7 ORIGINAL Arapan-JAP_2018.pdf Arapan-JAP_2018.pdf application/pdf 3425870 https://riubu.ubu.es/bitstream/10259/4761/1/Arapan-JAP_2018.pdf 8020ebd23bb1bdf2195de3d32b81bfed MD5 1 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/4761/5/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 5 TEXT Arapan-JAP_2018.pdf.txt Arapan-JAP_2018.pdf.txt Extracted text text/plain 37659 https://riubu.ubu.es/bitstream/10259/4761/6/Arapan-JAP_2018.pdf.txt d6cd68e64376bc171a7a922673c5bdff MD5 6 10259/4761 oai:riubu.ubu.es:10259/4761 2024-07-24 13:19:55.547 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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