Signature of topological crystalline insulating behavior in new B2X2Zn (X=Ir, Rh, Co) compound from first-principles Computation

Abstract

Recent attempts at topological materials have revealed a large class of materials that show gapless surface states protected by time-reversal symmetry and crystal symmetries. Among them, topological insulating states protected by crystal symmetries, rather than time-reversal symmetry are classified as topological crystalline insulators. We computationally predict the signature of new three-dimensional topological crystalline insulating compounds of space group 139(I/4mmm). After conducting a full volume optimization process by allowing to rearrange 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 and identify metallic surface states on high-symmetry crystal surfaces with the projection to the plane (001). Additionally, we performed formation energy, elastic properties, and phonon modes calculations to verify the structural, mechanical, and dynamical stability of the compounds. Therefore, we suggest the compounds for further investigation and experimental realization.

arXiv comment7 pages, 6 figures

References in corpus (53)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Topological Insulators
• Topological insulators and superconductors
• Quantum Spin Hall Effect in Graphene
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Type-II Weyl Semimetals
• Discovery of a Three-dimensional Topological Dirac Semimetal, Na3Bi
• Topological Crystalline Insulators
• Dirac semimetal and topological phase transitions in A3Bi (A=Na, K, Rb)
• Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
• Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd${}_3$As${}_2$
• Chern semi-metal and Quantized Anomalous Hall Effect in HgCr2Se4
• Topological Crystalline Insulators in the SnTe Material Class
• Observation of a topological 3D Dirac semimetal phase in high-mobility Cd3As2
• Observation of Weyl nodes in TaAs
• Experimental realization of a topological crystalline insulator in SnTe
• Classification of stable three-dimensional Dirac semimetals with nontrivial topology
• Topological crystalline insulator states in Pb(1-x)Sn(x)Se
• Topological Nodal Line Semimetal and Dirac Semimetal State in Antiperovskite Cu${}_3$PdN
• Experimental observation of topological Fermi arcs in type-II Weyl semimetal MoTe2
• Dirac Cone Protected by Non-Symmorphic Symmetry and 3D Dirac Line Node in ZrSiS
• Surface States of the Topological Insulator Bi_{1-x}Sb_x
• A topological crystalline insulator (TCI) phase via topological phase transition and crystalline mirror symmetry
• Antiferromagnetic topological insulators
• The space group classification of topological band insulators
• Topological nodal-line fermions in ZrSiSe and ZrSiTe
• Lorentz-violating type-II Dirac fermions in transition metal dichalcogenide PtTe${}_2$
• Weyl semimetal with broken time reversal and inversion symmetries
• Potential ring of Dirac nodes in a new polymorph of Ca${}_3$P${}_2$
• Observation of Weyl nodes and Fermi arcs in TaP
• Experimental Realization of Type-II Dirac Fermions in PdTe${}_2$ Superconductor
• Discovery of Dirac Node Arcs in PtSn4
• 3D Dirac semimetals: current materials, design principles and predictions of new materials
• Line-Node Dirac Semimetal and Topological Insulating Phase in Noncentrosymmetric Pnictides CaAgX (X = P, As)
• Topological Nodal Line Semimetals in CaP3 family of materials
• Topological nodal-line semimetals in alkaline-earth stannides, germanides and silicides
• Chemical Principles of Topological Semimetals
• Unexpected Dirac-Node Arc in the Topological Line-Node Semimetal HfSiS
• Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides
• Topological Dirac Nodal Lines and Surface Charges in fcc Alkaline Earth Metals
• Topological Crystalline Insulators and Dirac Octets in Anti-perovskites
• Rotation Anomaly and Topological Crystalline Insulators
• Experimental realization of type-II Weyl state in non-centrosymmetric TaIrTe${}_4$
• Topological Dirac Nodal-net Fermions in AlB${}_2$-type TiB${}_2$ and ZrB${}_2$
• Non-symmorphic band degeneracy at the Fermi level in ZrSiTe
• Pressure-induced Topological Phase Transitions in Rock-salt Chalcogenides
• Band-Contact Lines in Electron Energy Spectrum of Graphite
• Emergence of topological bands on the surface of ZrSnTe crystal
• Topological crystalline insulator states in the Ca${}_2$As family