具有大磁各向异性和高居里温度的二维笼目磁性材料Fe_(3)As  

Two-Dimensional Kagome Magnetic Material Fe_(3)As with Large Magnetic Anisotropy and High Curie Temperature

作　　者：黄田 马赛 刘宵宇 黎迎 武红 徐永兵 魏陆军 李峰 普勇[1,2] HUANG Tian;MA Sai;LIU Xiaoyu;LI Ying;WU Hong;XU Yongbing;WEI Lujun;LI Feng;PU Yong(New Energy Technology Engineering Laboratory of Jiangsu Provence,Nanjing 210046,China;School of Science,Nanjing University of Posts and Telecommunications(NJUPT),Nanjing 210046,China)

机构地区：[1]江苏省新能源技术工程实验室,南京210046 [2]南京邮电大学(NJUPT)理学院,南京210046

出　　处：《人工晶体学报》2023年第8期1413-1421,共9页Journal of Synthetic Crystals

基　　金：国家自然科学基金(61874060,U1932159,61911530220);江苏省自然科学基金(BK20181388,20KJB430010);江苏高等学校自然科学研究项目(21KJD14005);南京邮电大学“1311人才计划”基金;南京邮电大学基金(NY219164)。

摘　　要：最近,对二维铁磁材料的研究已成为自旋电子器件领域的热点。本文通过自旋极化密度泛函理论计算,设计出一种新型的二维材料Fe_(3)As,其居里温度(T_(c))为300 K,可达到室温。预测的二维Fe_(3)As具有很强的面内Fe—Fe耦合,其大的磁各向异性能量(MAE)大约为366.7μeV,有助于材料维持长程铁磁序。这种二维Fe_(3)As的能带同时具有平带和狄拉克点的特征。值得注意的是,平带的位置与磁耦合的强度正相关。此外,在双轴应变的作用下,随着平带和费米面之间的距离不断减小,T_(c)也在逐渐升高。因此,Fe_(3)As单层有望成为二维室温自旋电子学器件的一种有前途的候选材料。Recently,the exploration of two-dimensional(2D)ferromagnetic materials has become a hot topic in the field of spintronic devices.In this work,Fe 3As,a new two-dimensional material,with Curie temperature(T_(c))of 300 K(reach room temperature),was designed by means of spin-polarized density generalization theory calculations.The predicted 2D Fe_(3)As has strong in-plane Fe—Fe coupling with large magnetic anisotropy energy(MAE)of approximately 366.7μeV,which contributes to maintain a long-range ferromagnetic order.The energy band of Fe_(3)As has both flat band and Dirac point features.The position of the flat band is positively related to the strength of the magnetic coupling.Furthermore,T_(c) increases progressively as the distance between the flat band and the Fermi surface continues to decrease under the effect of the biaxial strain.Therefore,Fe_(3)As monolayer is considered to be a promising candidate for 2D room-temperature spintronics devices.

关 键 词：Fe_(3)As 自旋电子学 二维材料 磁学性质 笼目结构 第一性原理计算 

分 类 号：TB34[一般工业技术—材料科学与工程] O469[理学—凝聚态物理] TM271[理学—电子物理学]