2024-03-28T23:51:34Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/47612023-03-31T12:40:00Zcom_10259_4759com_10259_2604col_10259_4760
A high-throughput exploration of magnetic materials by using structure predicting methods
Arapan, Sergiu
Nieves Cordones, Pablo
Cuesta López, Santiago
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).
2018-03-21T08:33:21Z
2018-03-21T08:33:21Z
2018-02
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
0021-8979
http://hdl.handle.net/10259/4761
10.1063/1.5004979
eng
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
application/pdf
AIP Publishing