Family of dual topological materials XSb4Te4 (X=Ge, Sn, Pb)
Artikel i vetenskaplig tidskrift, 2025
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.
Författare
M. Bosnar
Donostia International Physics Center
Universidad del Pais Vasco / Euskal Herriko Unibertsitatea
A. Yu Vyazovskaya
Tomsk State University
Saint Petersburg State University - Spsu
I. Yu Sklyadneva
Donostia International Physics Center
S. V. Eremeev
Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences
Yury M. Koroteev
Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences
E. K. Petrov
Saint Petersburg State University - Spsu
Tomsk State University
R. Heid
Karlsruher Institut für Technologie (KIT)
Richard Matthias Geilhufe
Chalmers, Fysik, Kondenserad materie- och materialteori
A. Ernst
Max-Planck-Gesellschaft
Johannes Kepler Universität Linz (JKU)
E. V. Chulkov
Donostia International Physics Center
Saint Petersburg State University - Spsu
Consejo Superior de Investigaciones Científicas (CSIC)
M. M. Otrokov
Universidad de Zaragoza
Physical Review Materials
24759953 (eISSN)
Vol. 9 1 014201Ämneskategorier (SSIF 2025)
Den kondenserade materiens fysik
DOI
10.1103/PhysRevMaterials.9.014201