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Topological phonons and electronic structure of Li2BaSi class of semimetals
V.K. Sharma, B. Singh, A.B. Sarkar, M.K. Gupta, R. Mittal, A. Agarwal, B. Singh,
Published in IOP Publishing Ltd
2022
PMID: 34920441
Volume: 34
   
Issue: 12
Abstract
Extension of the topological concepts to the bosonic systems has led to the prediction of topological phonons in materials. Here we discuss the topological phonons and electronic structure of Li2BaX (X = Si, Ge, Sn, and Pb) materials using first-principles theoretical modelling. A careful analysis of the phonon spectrum of Li2BaX reveals an optical mode inversion with the formation of nodal line states in the Brillouin zone. Our electronic structure results reveal a double band inversion at the Γ point with the formation of inner nodal-chain states in the absence of spin-orbit coupling (SOC). Inclusion of the SOC opens a materials-dependent gap at the band crossing points and transitions the system into a trivial insulator state. We also discuss the lattice thermal conductivity and transport properties of Li2BaX materials. Our results show that coexisting phonon and electron nontrivial topology with robust transport properties would make Li2BaX materials appealing for device applications. © 2022 IOP Publishing Ltd.
About the journal
JournalData powered by TypesetJournal of Physics Condensed Matter
PublisherData powered by TypesetIOP Publishing Ltd
ISSN09538984