成对外尔—狄拉克拓扑声子材料的第一性原理研究

拓扑量子材料因其非凡的拓扑特性和广泛的潜在应用而备受研究者关注。这
些材料表现出的表面态具有鲁棒性，为当前亟待解决的电子器件中热损耗以及自
旋电子学中的长程信息传输等问题提供了潜在的解决方案。近几十年来，拓扑物
理学的研究范围不断拓展，从有能隙的拓扑绝缘体到无能隙的拓扑半金属，从拓
扑电子材料到拓扑声子材料以及人工制造的声子晶体和光子晶体材料。基于第一
性原理的软件包迭代升级以及计算芯片的进步，我们可以进行大范围的搜索计算，
提供众多的候选材料以供实验者去验证，这为拓扑物态在实际应用中的进一步发
展提供了极大的便利。
双外尔拓扑声子态，是近年来备受瞩目的一类特殊准粒子，因为它们都拥有
±2 的拓扑电荷。在本文中，我们聚焦于其中的两个：两重简并的 charge-2 Weyl 点
和四重简并的 charge-2 Dirac 点。通过构建最小晶格模型，我们不仅验证了这两种
特殊准粒子可以在 92 号和 96 号手性空间群中成对出现，而且允许以最小数量的
成对情形来展现系统的拓扑性质，即整个布里渊区只有一个 charge-2 Weyl 点和一
个 charge-2 Dirac 点。通过计算 wannier charge center，我们证实了这两种准粒子具
有相反的拓扑电荷。通过研究 (010) 和 (001) 面的投影表面态，我们发现连接两个
投影点的表面态像一条长链一样穿越了整个布里渊区。起始点和终端交替进行，进
一步对频率的切片观察证实了其马鞍状色散的特性。我们使用 𝑘 ⋅ 𝑝 方法构建了有
效的哈密顿模型，并确认了这两种准粒子都受到 𝐷4 的点群保护。基于第一性原理
的计算，我们预测了 9 种材料都支持两类准粒子的成对情形，且这些材料的拓扑
表现都与我们的理论分析相一致。为了探究对称性变化对成对系统拓扑特征的影
响，我们研究了高拓扑电荷的 charge-2 Weyl 点和 charge-2 Dirac 点在对称性破缺后
分裂为多个单外尔点的过程，并进行了详细分析。我们的预测为实验探测新奇的
双外尔拓扑声子态提供了新的材料候选项，有望于推动拓扑物态在现实生活中的
进一步应用。

 

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