2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Balwade, Mahesh -Department of Physics, Indian Institute of Technology, Mumbai, India

Title: Theoretical study of the electronic structure of Sn4Ge using first principles

Abstract: The heavier elements of group-IV provide a fertile ground for new and useful topological quantum materials. A recent theoretical study¹ has predicted two such materials – Ge₅ and Sn₅ having a 5-atom unit cell with space group P-4m2. Taking a cue, we have studied the electronic and magnetic properties Sn₄Ge with similar crystal structure. Our fully relaxed results show that the ground state of Sn₄Ge is stable, metallic and non-magnetic. Not surprisingly, its lattice parameters are somewhat smaller than that of Sn₅ due to the relatively smaller size of Ge atom in comparison to Sn. The inclusion of spin-orbit interaction leads to a significant band-splitting along Γ-M. The Fermi surface plot of one of the bands shows the typical Dirac cone. We also find a strong hybridization between Ge 4p and Sn 5p orbitals in the energy range -4 to -2 eV below the Fermi energy. [1] C. Zhong, Front. Phys. 16(6), 63503 (2021).

Other authors: Singh Prabhakar, Department of Physics, Indian Institute of Technology, Mumbai, India