Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33)化合物在磁弹性耦合相变过程中的磁矩演变  

Evolution of Magnetic Moments in Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33) Compound during Magnetoelastic Phase Transition

作　　者：卢珊珊 王欢 武晓霞[1,2,3] 那日苏 LU Shanshan;WANG Huan;WU Xiaoxia;BAI Narsu(College of Physics and Electronic Information,Inner Mongolia Normal University,Hohhot 010022,China;Modern Physics Research Center,Inner Mongolia Normal University,Hohhot 010022,China;Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials,Hohhot 010022,China)

机构地区：[1]内蒙古师范大学物理与电子信息学院,呼和浩特010022 [2]内蒙古师范大学现代物理研究中心,呼和浩特010022 [3]内蒙古自治区功能材料物理与化学重点实验室,呼和浩特010022

出　　处：《内蒙古大学学报（自然科学版）》2024年第6期412-420,共9页Journal of Inner Mongolia University：Natural Science Edition

基　　金：内蒙古自然科学基金资助项目(2023LHMS01001,2021MS01014);内蒙古高等学校科学技术研究资助项目(NJZZ22607,NJZY20026);内蒙古师范大学研究生科研创新资助项目(CXJJS21124)。

摘　　要：Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33)是一种基于Fe_(2)P结构的化合物,是具有巨磁热效应的优秀磁制冷材料。利用第一性原理密度泛函理论,结合投影缀加波法研究了Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33)化合物的磁性。发现在磁相变过程中,体系内金属原子的局域磁矩随c/a产生了不同趋势和程度的变化。在顺磁态转变为铁磁态的过程中,由于Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33)的富Fe结构,使得占据3f位置并与3g-Fe为最近邻原子对的Fe原子,其局域磁矩向与整体磁性相反的方向演变,说明富Fe结构对3f-Fe原子磁矩产生了一定影响。最后通过对比化合物的电子态密度、差分电荷密度以及电子自旋密度随c/a的变化,得到了占据3g位置的Fe原子和Mn原子的局域磁矩在相变过程中的重要作用。The investigation into the magnetic properties of the Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33) compound utilized sophisticated methods like density functional theory(DFT) coupled with the projector augmented 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,indicating 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 density 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 summary,this study offers valuable insights into the intricate relationship between structural modifications,local magnetic moments,and the overall magnetic characteristics of the Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33) 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 development of more efficient and sustainable cooling technologies.

关 键 词：Fe_(1.33)Mn_(0.67)P_(0.67)Si_(0.33)化合物 局域磁矩 磁性相变 第一性原理计算 磁弹性耦合相变 

分 类 号：O469[理学—凝聚态物理]