铁磁性
凝聚态物理
自旋电子学
材料科学
磁性
费米能级
磁矩
单斜晶系
电子结构
磁化
铁磁性
电子
物理
晶体结构
化学
结晶学
磁场
量子力学
作者
Deobrat Singh,Sanjeev Gupta,Haiying He,Yogesh Sonvane
标识
DOI:10.1016/j.jmmm.2019.166157
摘要
Abstract In the present work, we have gained fundamental understanding of the physical properties of ferric selenide (Fe3Se4), an emerging ferrimagnetic material, via a systematic study of its structural, electronic, magnetic, optical and transport properties based on first-principles calculations. The analysis of the electronic band structure (with spin-orbit coupling taken into account) and density of states confirms its metallic behavior and reveals considerable hybridization of Fe-3d and Se-4p states near/at the Fermi level. With the predominant spin polarization on Fe sites, Fe3Se4 in its monoclinic phase favors a type-II ferrimagnetic ordering resulting in a total magnetic moment of 4.25 μ B per unit cell. The symmetry and charge analysis further suggests the tilting of Fe sub-lattice and the existence of interesting orbital-ordering due to the Jahn-Teller (JT) distortion. In addition, electron plasmonic peaks in the optical absorption spectra and unusual electrical and thermal transport properties are observed. These findings make Fe3Se4 as a potential candidate for a wide variety of applications in magnetism, spintronics, optoelectronics, and thermoelectrics.
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