First Principles Computation of New Topological B 2 X 2 Zn ( X = Ir, Rh, Co) Compounds

Jack Howard, Alexander Rodriguez, Neel Haldolaarachchige and Kalani Hettiarachchilage ()
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Jack Howard: Department of Physics, Seton Hall University, South Orange, NJ 07079, USA
Alexander Rodriguez: Department of Physics, Seton Hall University, South Orange, NJ 07079, USA
Neel Haldolaarachchige: Department of Physical Science, Bergen Community College, Paramus, NJ 07652, USA
Kalani Hettiarachchilage: Department of Physics and Astronomy, College of Staten Island, Staten Island, NY 10314, USA

J, 2023, vol. 6, issue 1, 1-12

Abstract: Recent attempts at searching for new materials have revealed a large class of materials that show topological behaviors with unusual physical properties and potential applications leading to enthralling discoveries both theoretically and experimentally. We computationally predict new three-dimensional topological compounds of space group 139(I/4mmm). After conducting a full volume optimization process by allowing the rearrangement of atomic positions and lattice parameters, the first-principles calculation with a generalized gradient approximation is utilized to identify multiple Dirac-type crossings around X and P symmetric points near Fermi energy. Importantly, the band inversion at point P is recognized. Further, we investigate the compound for topological crystalline insulating behavior by conducting surface state calculation and by investigating gapping behavior by increasing lattice parameters. Additionally, we perform formation energy, elastic properties, and phonon modes calculations to verify the structural, mechanical, and dynamical stability of the compounds. Therefore, we suggest compounds for further investigation and experimental realization.

Keywords: Dirac point; topological insulator; topological crystalline insulator; first-principles; band structure; phonon modes; 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: 2023
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