Theoretical Prediction of the Intrinsic Half-metallicity in One-dimensional Cr2NO2 Nanoribbons

作     者：王果 廖奕 

作者机构：Department of ChemistryCapital Normal University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2017年第36卷第9期

页      面：1544-1551页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(No.21203127) the Scientific Research Base Development Program of the Beijing Municipal Commission of Education 

主　　题：Cr2NO2 nanoribbon intrinsic half-metallicity density functional theory 

摘      要：One-dimensional Cr2NO2 nanoribbons cut from the oxygen-passivated Cr2NO2 MXene were investigated by using density functional theory. The wide nanoribbons have ferromagnetic ground states and are intrinsic half-metals, independent of their chirality. The half-metallic band gaps of wide nanoribbons are larger than 1 eV, which are large enough for avoiding thermally activated spin flip. The magnetism does not rely on the edge states but originates from all the Cr atoms. Furthermore, the half-metallicity is still robust in an electronic device even if the bias is up to 1 V. Therefore, one-dimensional Cr2NO2 nanoribbons are good candidates for spintronics.