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    Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10259/4761

    Título
    A high-throughput exploration of magnetic materials by using structure predicting methods
    Autor
    Arapan, SergiuAutoridad UBU
    Nieves Cordones, PabloAutoridad UBU Orcid
    Cuesta López, SantiagoAutoridad UBU Orcid
    Publicado en
    Journal of Applied Physics. 2018, V. 123, n. 8, 083904
    Editorial
    AIP Publishing
    Fecha de publicación
    2018-02
    ISSN
    0021-8979
    DOI
    10.1063/1.5004979
    Zusammenfassung
    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.
    URI
    http://hdl.handle.net/10259/4761
    Versión del editor
    https://doi.org/10.1063/1.5004979
    Aparece en las colecciones
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    Attribution 4.0 International
    Documento(s) sujeto(s) a una licencia Creative Commons Attribution 4.0 International
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    Nombre:
    Arapan-JAP_2018.pdf
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