2026-06-01T19:40:42Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/47612024-07-24T11:19:55Zcom_10259_9476com_10259.4_106com_10259_2604col_10259_9477
Repositorio Institucional de la Universidad de Burgos
author
Arapan, Sergiu
author
Nieves Cordones, Pablo
author
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.
eng
Attribution 4.0 International
A high-throughput exploration of magnetic materials by using structure predicting methods
info:eu-repo/semantics/article
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