拓扑半金属的材料设计及其自旋电子学应用的研究

自从拓扑绝缘体的概念被提出，在近十年，随着理论与实验技术的发展，拓扑半金属也逐渐被认识。根据能带中导带与价带的交叉几何特征，拓扑半金属可分为节点半金属和节线半金属两类。其中节点半金属包含很多吸引人的性质，如表面费米弧、手征反常、负磁阻效应等，而节线半金属具有费米面处的高态密度和类似于鼓面的表面态。正是由于这些拓扑半金属的奇特性质，使得寻找拓扑半金属材料以及探索它们的应用成为了当前研究的热门课题。

本论文关注拓扑材料的发现与应用，其中包括寻找节线半金属候选材料以及设计基于拓扑半金属的自旋电子学器件。具体研究内容包括如下：

研究germanene/Mn₂S₂范德瓦耳斯异质结。基于密度泛函理论的第一性原理计算，构造了一个热动力稳定的结构germanene/Mn₂S₂范德瓦耳斯异质结。该异质结是由的锗烯单胞和的反铁磁Mn₂S₂单胞构成。不考虑自旋轨道耦合作用时，由于锗烯层与Mn₂S₂层间的磁邻近效应使得锗烯中原有的狄拉克锥消失，进而产生节线环（即节环）。考虑自旋轨道耦合作用时，该体系中节环遭到破坏，相变成了具有量子反常霍尔边界态的金属。这一研究结果为获得节线半金属和稳定的量子反常霍尔态提供了可选择的平台。

研究HfS₂随压强变化的相图以及其中的节线半金属相。采用ELocR结构搜索方法对HfS₂在0-250 GPa的压力范围进行结构预测，首次确定了HfS₂的高压相图。其中高压相P21/m是半导体，Immm和I4/mmm为普通金属，高压相P-62m为半金属。进一步计算表明，在不考虑自旋轨道耦合作用时，P-62m高压相是一个同时具有狄拉克节线以及狄拉克点的半金属；而当考虑自旋轨道耦合作用时，节环被破坏而狄拉克点仍然存在，该体系变成单一的狄拉克半金属相。这一研究补充了该体系在高压区的结构和性质，并且提供了一种通过调节压强实现拓扑半金属的方案，具有实验上实现并调控拓扑半金属的参考价值。

研究光调控下节环半金属的输运性质。节环半金属可以通过高频驱动场的驱动相变成自旋极化的节环半金属或者外尔半金属。这一相变有利于设计可调控的自旋极化电流产生器。无论是体态还是表面态都可以实现自旋极化电流。其中体的极化电流对驱动场振幅、入射方向和偏振性具有鲁棒性，这大大增加了器件设计的灵活性，也可以表征体系发生从节环半金属到外尔半金属的相变信号。极化电流的产生以及极化转变效应给设计基于节环半金属的周期性驱动控制的自旋电子器件提供了广阔的空间。

研究狄拉克半金属的自旋输运性质。当在狄拉克半金属区域施加外磁场后，通过调控门电压、电极的势垒以及电极与狄拉克半金属之间的耦合均可实现一个可调控的100 %自旋极化电流产生装置。这三种方法分别体现了狄拉克半金属的三种特征。调控门电压产生的自旋极化电流，因为在狄拉克点附近态密度消失，这体现了狄拉克半金属的半金属性质。调控普通金属电极的势垒产生的自旋极化电流，因为不同的自旋子能带中外尔点的距离不同。这两个性质体现的均是狄拉克半金属的体能带的性质。而调控两电极与狄拉克半金属的耦合强度产生的自旋极化电流，则是由费米弧贡献的，这也是狄拉克半金属的另一主要特征。这三种性质使得仅仅通过电学方法就可以实现以狄拉克半金属为基的自旋电子器件装置成为了极大的可能。这种利用拓扑半金属材料的奇特性质制备自旋电子器件的设计可以说开拓了拓扑材料的一个新应用，而寻找更加优异的拓扑半金属材料也会反过来促进自旋电子学器件的发展。

综上所述，本文提供两种构造节线半金属材料的理论方案：germanene/Mn₂S₂范德瓦尔斯异质结和压强下的HfS₂。提出利用节线/节点半金属构建产生和调控自旋极化电流的自旋电子学器件的两种方案：光调控下普通金属/节环半金属/普通金属异质结和电调控下普通金属/狄拉克半金属/普通金属异质结。为探索节线半金属及其自旋电子学应用提供了新的思路和可能。

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