2026-06-01T20:28:21Zhttps://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 Nieves Cordones, Pablo Cuesta López, Santiago 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