Theoretical Prediction of the Intrinsic Half-metallicity in One-dimensional Cr_2NO_2 Nanoribbons

• 作 者: 王果 廖奕
• 机 构: Department of Chemistry,Capital Normal University,
• 出 处: 结构化学
• 发表日期: 2017年09期
• 关键词: ferromagnetic metallic Prediction magnetism intrinsic avoiding enough thermally

One-dimensional Cr_2NO_2 nanoribbons cut from the oxygen-passivated Cr_2NO_2 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 Cr_2NO_2 nanoribbons are good candidates for spintronics.

One-dimensional Cr_2NO_2 nanoribbons cut from the oxygen-passivated Cr_2NO_2 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. is up to 1 V. Therefore, one-dimensional Cr_2NO_2 nanoribbons are good candidates for spintronics.