Computational Prediction of New Series of Topological Ternary Compounds La X S ( X = Si, Ge, Sn) from First-Principles

Jack Howard, Joshua Steier, Neel Haldolaarachchige and Kalani Hettiarachchilage
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Jack Howard: Department of Physics, Seton Hall University, South Orange, NJ 07079, USA
Joshua Steier: Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11790, USA
Neel Haldolaarachchige: Department of Physical Science, Bergen Community College, Paramus, NJ 07652, USA
Kalani Hettiarachchilage: Department of Physics, Seton Hall University, South Orange, NJ 07079, USA

J, 2021, vol. 4, issue 4, 1-12

Abstract: Dirac materials and their advanced physical properties are one of the most active fields of topological matter. In this paper, we present an ab initio study of electronics properties of newly designed La X S ( X = Si, Ge, Sn) tetragonal structured ternaries, with the absence and presence of spin–orbit coupling. We design the La X S tetragonal non-symophic p4/nmm space group (no. 129) structures and identify their optimization lattice parameters. The electronic band structures display several Dirac crossings with the coexistence of both type I and type II Dirac points identified by considering the effect of spin–orbit coupling toward the linear crossing. Additionally, we perform the formation energy calculation through the density functional theory (DFT) to predict the stability of the structures and the elastic constants calculations to verify the Born mechanical stability criteria of the compounds.

Keywords: Dirac point; topological semimetal; first-principles; band structure; formation energy; elastic properties (search for similar items in EconPapers)
JEL-codes: I1 I10 I12 I13 I14 I18 I19 (search for similar items in EconPapers)
Date: 2021
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