Evolution of Magnetic Moments in Fe1.33Mn0.67P0.67Si0.33 Compound during Magnetoelastic Phase Transition
The investigation into the magnetic properties of the Fe1.33Mn0.67P0.67Si0.33 compound utilized sophisticated methods like density functional theory(DFT)coupled with the projector aug-mented wave(PAW)method.Throughout the magnetic phase transition,meticulous observations were made regarding the alterations in the local magnetic moments of metallic atoms,which showed a direct correlation with structural changes and the overall magnetic transition.During the transition from the paramagnetic to the ferromagnetic state,there was a notable shift in the local magnetic moments of Fe atoms positioned at the 3f site,which are the nearest neighbors to the 3g-Fe atoms.Interestingly,this shift occurred in a direction opposite to that of the overall magnetic transition,in-dicating a nuanced influence of the Fe-rich structure on the magnetic moments of Fe atoms within the compound.A comprehensive comparative analysis was conducted,examining the electronic den-sity of states,differential charge density,and electron spin density diagrams of the compound across various lattice constant ratios.This analysis underscored a pivotal role played by the local magnetic moments of Fe and Mn atoms situated at the 3g site during the phase transition process.In summa-ry,this study offers valuable insights into the intricate relationship between structural modifica-tions,local magnetic moments,and the overall magnetic characteristics of the Fe1.33Mn0.67P0.67Si0.33 compound throughout its magnetic phase transition.Such insights are crucial for advancing our understanding of magnetic refrigeration materials and could potentially pave the way for the devel-opment of more efficient and sustainable cooling technologies.
Fe1.33Mn0.67P0.67Si0.33 compoundlocal magnetic momentmagnetic phase transi-tionfirst principles calculationmagnetoelastic phase transition
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