Family of dual topological materials XSb4Te4 (X=Ge, Sn, Pb)
Journal article, 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.
Author
M. Bosnar
University of the Basque Country (UPV/EHU)
Donostia International Physics Center
A. Yu Vyazovskaya
Saint Petersburg State University - Spsu
Tomsk State University
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
Karlsruhe Institute of Technology (KIT)
Richard Matthias Geilhufe
Chalmers, Physics, Condensed Matter and Materials Theory
A. Ernst
Max Planck Society
Johannes Kepler University of Linz (JKU)
E. V. Chulkov
Donostia International Physics Center
Centro de Física de Materiales (CSIC-UPV/EHU)
Saint Petersburg State University - Spsu
M. M. Otrokov
University of Zaragoza
Physical Review Materials
24759953 (eISSN)
Vol. 9 1 014201Subject Categories (SSIF 2025)
Condensed Matter Physics
DOI
10.1103/PhysRevMaterials.9.014201