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Título : A high-throughput exploration of magnetic materials by using structure predicting methods
Autor : Arapan, Sergiu
Nieves Cordones, Pablo
Cuesta López, Santiago
Publicado en: Journal of Applied Physics. 2018, V. 123, n. 8, 083904
Editorial : AIP Publishing
Fecha de publicación : feb-2018
ISSN : 0021-8979
DOI: 10.1063/1.5004979
Resumen : 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.
Licencia: https://creativecommons.org/licenses/by/4.0/
URI : http://hdl.handle.net/10259/4761
Versión del editor: https://doi.org/10.1063/1.5004979
Aparece en las colecciones: Artículos ICCRAM

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