Crystal Structure Modelling of Magnetic Material On Computational Study

Abstract

Computational research has been developed recently. One of the research is in the study of material physics. The computational study uses to make a model of the crystal structure which is difficult to do experimentally. In this study, the pymatgen module was used to compute the crystal structure of magnetic materials such as Fe3O4, MnFe2O4 and NiCo2O4. Through the structural submodule, information can be obtained from the input data shift and its primitive structure. The structure of the three magnetic materials is cubic spinal which is following the experimental data. The suitability of computational data and experimental data shows the pymatgen module can work optimally in performing computational modeling of materials.

Revolutionizing physics: a comprehensive survey of machine learning applications

“…PyMatGen [230] stands as a cornerstone tool, playing a pivotal role in advancing research and discovery. Developed in Python [231], PyMatGen offers a comprehensive suite of functionalities tailored for materials analysis, particularly in the realm of crystallography and electronic structure [232,233]. Its application spans from the generation and manipulation of crystal structures to the calculation of electronic and thermodynamic properties.…”