Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal  

作　　者：相文雨 王亚萍 纪维霄 侯文杰 李胜世 王培吉 Wenyu Xiang;Yaping Wang;Weixiao Ji;Wenjie Hou;Shengshi Li;Peiji Wang(Spintronics Institute,School of Physics and Technology,University of Jinan,Jinan 250022,China;State Key Laboratory of Crystal Materials and Institute of Crystal Materials,Shandong University,Jinan 250100,China;School of Computer Science and Technology,Northwestern Polytechnical University,Xi'an 710129,China)

机构地区：[1]Spintronics Institute,School of Physics and Technology,University of Jinan,Jinan 250022,China [2]State Key Laboratory of Crystal Materials and Institute of Crystal Materials,Shandong University,Jinan 250100,China [3]School of Computer Science and Technology,Northwestern Polytechnical University,Xi'an 710129,China

出　　处：《Chinese Physics B》2023年第3期429-435,共7页中国物理B（英文版）

基　　金：the National Natural Science Foundation of China(Grant Nos.12004137,62071200,and 12104236);Shandong Provincial Natural Science Foundation of China(Grant Nos.ZR2020QA052,ZR2020ZD28,ZR2021MA040,and ZR2021MA060).

摘　　要：Searching for one-dimensional(1D)nanostructure with ferromagnetic(FM)half-metallicity is of significance for the development of miniature spintronic devices.Here,based on the first-principles calculations,we propose that the 1D CrN nanostructure is a FM half-metal,which can generate the fully spin-polarized current.The ab initio molecular dynamic simulation and the phonon spectrum calculation demonstrate that the 1D CrN nanostructure is thermodynamically stable.The partially occupied Cr-d orbitals endow the nanostructure with FM half-metallicity,in which the half-metallic gap(?s)reaches up to 1.58 eV.The ferromagnetism in the nanostructure is attributed to the superexchange interaction between the magnetic Cr atoms,and a sizable magnetocrystalline anisotropy energy(MAE)is obtained.Moreover,the transverse stretching of nanostructure can effectively modulate?s and MAE,accompanied by the preservation of half-metallicity.A nanocable is designed by encapsulating the CrN nanostructure with a BN nanotube,and the intriguing magnetic and electronic properties of the nanostructure are retained.These novel characteristics render the 1D CrN nanostructure as a compelling candidate for exploiting high-performance spintronic devices.

关 键 词：HALF-METAL FERROMAGNETISM one-dimensional nanostructure first-principles calculations 

分 类 号：O469[理学—凝聚态物理]