Prediction of the Topologically Nontrivial Phase in Three-Dimensional ABX Zintl Compounds.

IF 3.7 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
ACS Omega Pub Date : 2025-01-02 eCollection Date: 2025-01-14 DOI:10.1021/acsomega.4c08153
Ina Marie R Verzola, Rovi Angelo B Villaos, Zhi-Quan Huang, Hsin Lin, Feng-Chuan Chuang
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引用次数: 0

Abstract

Zintl compounds have garnered research interest due to their diverse technological applications. Utilizing first-principles calculations, we performed a systematic study of ABX (A = Li, Na, K, Rb, or Cs; B = Si, Ge, Sn, or Pb; and X = P, As, Sb, or Bi) Zintl materials with the P63 mc KSnSb-type structure. Notably, six ABX Zintl compounds (RbSiBi, CsSiBi, LiGeBi, KGeBi, RbGeBi, and CsGeBi) were found to have topologically nontrivial phases, as demonstrated by the Z 2 invariant computed using the hybrid functional HSE06. Among them, RbGeBi and CsGeBi were identified as topological insulators with nontrivial bandgaps of 28 and 116 meV, respectively. The topological phase transition arises as a result of spin-orbit coupling, as demonstrated in the representative material, CsGeBi. Additionally, the existence of gapless surface states further confirmed the topologically nontrivial phases of the six materials. Moreover, phonon spectra and formation energy calculations verified that all identified nontrivial materials under the hybrid functional are dynamically and structurally stable, except LiGeBi which exhibited imaginary phonon frequencies. Finally, the thermodynamic stability of the representative material CsGeBi was verified through elastic constants and ab initio molecular dynamics simulations. These results provide foundational insights that could drive further experimental research and synthesis, potentially enabling the application of ABX Zintl compounds in electronic technologies such as quantum computing or spintronics.

三维ABX - Zintl化合物拓扑非平凡相的预测。
Zintl化合物由于其多样化的技术应用而获得了研究兴趣。利用第一性原理计算,我们对ABX (a = Li, Na, K, Rb或Cs)进行了系统研究;B = Si, Ge, Sn或Pb;X = P, As, Sb,或Bi) Zintl材料具有P63 mc ksnsb型结构。值得注意的是,六个ABX Zintl化合物(RbSiBi, CsSiBi, LiGeBi, KGeBi, RbGeBi和CsGeBi)被发现具有拓扑非平凡相,正如使用杂化泛函HSE06计算的z2不变量所证明的那样。其中RbGeBi和CsGeBi为拓扑绝缘体,带隙分别为28 meV和116 meV。拓扑相变是自旋轨道耦合的结果,如代表性材料CsGeBi所示。此外,无间隙表面态的存在进一步证实了六种材料的拓扑非平凡相。此外,声子谱和形成能计算验证了除LiGeBi表现出虚声子频率外,所有在杂化泛函下的非平凡材料都是动态和结构稳定的。最后,通过弹性常数和从头算分子动力学模拟验证了代表性材料CsGeBi的热力学稳定性。这些结果为进一步的实验研究和合成提供了基础见解,有可能使ABX Zintl化合物在量子计算或自旋电子学等电子技术中的应用成为可能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
ACS Omega
ACS Omega Chemical Engineering-General Chemical Engineering
CiteScore
6.60
自引率
4.90%
发文量
3945
审稿时长
2.4 months
期刊介绍: ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.
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