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Dimensionality-mediated type-II Dirac semimetal to quantum spin Hall insulator phase transition in TiC
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-4507-2759
Department of Physics, King Fahd University of Petroleum and Minerals, 31261 Dhahran, Saudi Arabia.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
2024 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 110, no 11, article id 115129Article in journal (Refereed) Published
Abstract [en]

We present first-principles results on monolayer (ML) and bulk titanium carbide (TiC) exhibiting dual topological characteristics: a quantum spin Hall insulator state in two-dimensional ML and a type-II Dirac semimetal state in its three-dimensional bulk form. The nontrivial nature of ML TiC is confirmed through the calculation of a Z2 invariant, spin Hall conductivity, and edge states. The edge band structure of ML TiC displays a single pair of gapless edge states at the 𝑀 point. The insulating topological phase in ML TiC is driven by a band inversion around the 𝑀 point involving Ti-𝑑 orbitals, with a nontrivial band gap of 0.47 eV. Our findings also indicate that ML TiC possesses excellent dynamical and thermal stability. Moreover, the bulk, ML hollow sphere arrays, and a 4-nm-thick film of TiC have already been synthesized, suggesting the high feasibility of the experimental synthesizing of ML TiC. On the other hand, we demonstrate that the bulk TiC hosts both a type-II Dirac cone and a topological nodal surface without spin-orbit coupling, protected by a combined symmetry of inversion and time reversal. The presence of spin-orbit coupling removes the nodal surface while preserving the type-II Dirac cone. Surface states connecting bulk Dirac nodes in bulk TiC can be readily observed, making the surface characteristics easily detectable in experiments.

Place, publisher, year, edition, pages
American Physical Society , 2024. Vol. 110, no 11, article id 115129
National Category
Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-110198DOI: 10.1103/PhysRevB.110.115129ISI: 001317209600002Scopus ID: 2-s2.0-85204424198OAI: oai:DiVA.org:ltu-110198DiVA, id: diva2:1903140
Funder
Knut and Alice Wallenberg FoundationThe Kempe FoundationsInterreg Nord
Note

Validerad;2024;Nivå 2;2024-10-03 (joosat);

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Available from: 2024-10-03 Created: 2024-10-03 Last updated: 2024-11-20Bibliographically approved

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Sufyan, AliLarsson, Andreas

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