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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

First Principles Data Assisted Investigation of Spin Ordering in Spinel Ni1−xZnxFe2O4 Crystal

Author(s)

Ying Fang, Guofeng Wang

On-Site Speaker (Planned)

Guofeng Wang

Abstract Scope

Incorporation of diamagnetic Zn at the tetrahedral sublattice in spinel Ni1-xZnxFe2O4 has been established to increase occupancy of magnetic Fe at the octahedral sublattice while diluting magnetic superexchange interaction between the two sublattices. Herein, a first principles data assisted computational study was performed to predict the variation of ground-state spin ordering and saturation magnetization as a function of Zn content in Ni1-xZnxFe2O4. Specifically, twenty-three superexchange constants were derived from a dataset containing the energies and magnetic moments predicted from density functional theory calculations and used in a greedy-search algorithm to identify the ground-state spin ordering of spinel crystal at an atomic scale. The predicted saturation magnetization of Ni1-xZnxFe2O4 exhibited an increase with increasing Zn content up to 0.594 and then a decrease with further increased Zn content. More importantly, computational results reveal that high Zn content could lead to a collapse in ferrimagnetic spin ordering in Ni1-xZnxFe2O4 crystal.

Proceedings Inclusion?

Planned:

Keywords

Computational Materials Science & Engineering, Magnesium, Magnetic Materials

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