Next Article in Journal
The European Commission’s Proposal for an Artificial Intelligence Act—A Critical Assessment by Members of the Robotics and AI Law Society (RAILS)
Previous Article in Journal
A Systems and Control Theory Approach for Law and Artificial Intelligence: Demystifying the “Black-Box”
Article

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

1
Department of Physics, Seton Hall University, South Orange, NJ 07079, USA
2
Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11790, USA
3
Department of Physical Science, Bergen Community College, Paramus, NJ 07652, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Astrid Morreale
J 2021, 4(4), 577-588; https://doi.org/10.3390/j4040042
Received: 15 September 2021 / Revised: 23 September 2021 / Accepted: 28 September 2021 / Published: 30 September 2021
(This article belongs to the Special Issue Quantum Matter with Topological Properties)
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 LaXS (X = Si, Ge, Sn) tetragonal structured ternaries, with the absence and presence of spin–orbit coupling. We design the LaXS 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. View Full-Text
Keywords: Dirac point; topological semimetal; first-principles; band structure; formation energy; elastic properties Dirac point; topological semimetal; first-principles; band structure; formation energy; elastic properties
Show Figures

Figure 1

MDPI and ACS Style

Howard, J.; Steier, J.; Haldolaarachchige, N.; Hettiarachchilage, K. Computational Prediction of New Series of Topological Ternary Compounds LaXS (X = Si, Ge, Sn) from First-Principles. J 2021, 4, 577-588. https://doi.org/10.3390/j4040042

AMA Style

Howard J, Steier J, Haldolaarachchige N, Hettiarachchilage K. Computational Prediction of New Series of Topological Ternary Compounds LaXS (X = Si, Ge, Sn) from First-Principles. J. 2021; 4(4):577-588. https://doi.org/10.3390/j4040042

Chicago/Turabian Style

Howard, Jack, Joshua Steier, Neel Haldolaarachchige, and Kalani Hettiarachchilage. 2021. "Computational Prediction of New Series of Topological Ternary Compounds LaXS (X = Si, Ge, Sn) from First-Principles" J 4, no. 4: 577-588. https://doi.org/10.3390/j4040042

Find Other Styles

Article Access Map by Country/Region

1
Back to TopTop