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

Bosnar, M. ; Vyazovskaya, A.Yu. ; Sklyadneva, I.Yu. ; Eremeev, S. V. ; Koroteev, Yu. M. ; Petrov, E. K. ; Heid, R. ; Geilhufe, R. M. ; Ernst, A. ; Chulkov, E. V. ; Otrokov, M. M.

Resumen: Using density functional theory, we characterize crystal and electronic structures as well as the topology of the ⁢Sb4⁢Te4 family of materials ( =Ge, Sn, Pb) that are composed of the ⁢Sb2⁢Te4 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 GeSb4⁢Te4 and SnSb4⁢Te4 to be semimetals, while PbSb4⁢Te4 to be an insulator with a narrow gap of about 50 meV. Further, we find all ⁢Sb4⁢Te4 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 −Sb intermixing previously found experimentally.

Idioma: Inglés

DOI: 10.1103/PhysRevMaterials.9.014201

Año: 2025

Publicado en: PHYSICAL REVIEW MATERIALS 9 (2025), 014201 [11 pp.]
ISSN: 2475-9953

Financiación: info:eu-repo/grantAgreement/ES/AEI/CEX2023-001286-S
Financiación: info:eu-repo/grantAgreement/ES/MICINN/PID2022-138210NB-I00

Tipo y forma: Article (Published version)