Family of dual topological materials XSb4Te4 (X=Ge, Sn, Pb)

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Bosnar M., Vyazovskaya A., Sklyadneva I., Eremeev S., Koroteev Y. M., Petrov E., ...daha çox

Physical Review Materials, vol.9, no.1, 2025 (SCI-Expanded, Scopus)

• Nəşrin Növü: Article / Article
• Cild: 9 Say: 1
• Nəşr tarixi: 2025
• Doi nömrəsi: 10.1103/physrevmaterials.9.014201
• jurnalın adı: Physical Review Materials
• Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Compendex, INSPEC
• Açıq Arxiv Kolleksiyası: Məqalə
• Adres: Bəli

Qısa məlumat

Using density functional theory, we characterize crystal and electronic structures as well as the topology of the XSb4Te4 family of materials (X=Ge, Sn, Pb) that are composed of the XSb2Te4 septuple layers interleaved by Sb bilayers. We first demonstrate that all these compounds are dynamically stable by means of phonon spectra calculations. Then, our electronic structure calculations, performed within the modified Becke-Johnson potential approximation, predict GeSb4Te4 and SnSb4Te4 to be semimetals, while PbSb4Te4 to be an insulator with a narrow gap of about 50 meV. Further, we find all XSb4Te4 to show both the strong Z2 topology and the crystalline topology provided by the time-reversal and mirror reflection symmetries, respectively. We demonstrate the stability of this dual topological nature with respect to a considerable X-Sb intermixing previously found experimentally.