黄铜矿 ZnGeSb$_2$ 中的压力驱动拓扑相变
Pressure driven topological phase transition in chalcopyrite ZnGeSb$_2$
AI总结：
基于第一性原理计算，发现黄铜矿 ZnGeSb$_2$ 存在强拓扑非平庸相，并证实约 7 GPa 静水压可诱发其向拓扑平庸相转变，该相变由四方畸变的不连续性驱动。
摘要：
近期，在少数缺乏反演对称性的时间反演不变系统中，已确认存在拓扑非平庸相。基于密度泛函理论的第一性原理计算表明，黄铜矿 ZnGeSb$_2$ 中存在强拓扑非平庸相，可作为应变 HgTe 的模型系统。计算揭示了非零拓扑不变量（$Z_2$），以及表面谱函数中带有自旋动量锁定的 Dirac 锥交叉现象。研究还表明，施加适度静水压（约 7 GPa）会诱发从拓扑非平庸相到拓扑平庸相的拓扑相变。非中心对称 ZnGeSb$_2$ 的四方畸变不连续性在驱动该拓扑相变中起关键作用。
英文摘要：
Recently topologically non-trivial phases have been identified in few time-reversal invariant systems that lack of inversion symmetry. Using density functional theory based first-principles calculations, we report a strong topologically non-trivial phase in chalchopyrite ZnGeSb$_2$, which can act as a model system of strained HgTe. The calculations reveal the non-zero topological invariant ($Z_2$), the presence of Dirac cone crossing in the surface spectral functions with spin-momentum locking. We also show that the application of moderate hydrostatic pressure ($\sim$7 GPa) induces topological phase transition from topological non-trivial phase to a topologically trivial phase. A discontinuity in the tetragonal distortion of non-centrosymmetric ZnGeSb$_2$ plays a crucial role in driving this topological phase transition.
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