论文标题
单层电气GD $ _2 $ C中的氢化诱导磁和电子过渡：一项第一原理研究
Hydrogenation induced magnetic and electronic transitions in monolayer electride Gd$_2$C: A first-principles study
论文作者
论文摘要
最近合成的二维电气GD $ _2 $ C被认为是具有多对Weyl点的铁磁金属，并且可能显示出大型异常的霍尔电导率[liu \ textit {et al。}，phys。莱特牧师。 \ textbf {125}，187203（2020）]。鉴于其分层结构，在这里，我们对超薄单层极限进行了有关GD $ _2 $ C的磁性和电子特性的第一原理研究。我们发现单层GD $ _2 $ C仍然像散装形式一样保持铁磁，并且氢化可以有效地调节其磁性和电子结构。借助氢原子的单侧覆盖范围，单层GD $ _2 $ C变成半米，一个旋转通道围绕费米水平。对于双面氢化，单层GD $ _2 $ C将带隙为0.8 eV的抗铁磁绝缘子转换为反铁磁绝缘子。我们的研究表明，单层电气GD $ _2 $ C可以执行具有不同氢化水平的多种磁性和电子过渡，并且还可以采用用于构建平面异质结，并具有选择性的氢原子的吸附，这在未来的电子和纺丝设备中具有有希望的应用。
The recently synthesized two-dimensional electride Gd$_2$C was proposed to be a ferromagnetic metal that possesses multiple pairs of Weyl points and may display a large anomalous Hall conductivity [Liu \textit{et al.}, Phys. Rev. Lett. \textbf{125}, 187203 (2020)]. In view of its layered structure, here we carry out first-principles studies on the magnetic and electronic properties of Gd$_2$C in the ultrathin monolayer limit. We find that monolayer Gd$_2$C remains ferromagnetic like the bulk form and the hydrogenation can effectively tune its magnetism and electronic structure. With one-sided coverage of hydrogen atoms, monolayer Gd$_2$C becomes a half-metal with one spin channel around the Fermi level. For two-sided hydrogenation, monolayer Gd$_2$C transforms to an antiferromagnetic insulator with a band gap of 0.8 eV. Our studies show that monolayer electride Gd$_2$C can perform multiple magnetic and electronic transitions with different levels of hydrogenation and may be also adopted to construct a planar heterojunction with selective area adsorption of hydrogen atoms, which has promising applications in future electronic and spintronic devices.
