Correlation between topological band character and chemical bonding in a Bi14Rh3I9-based family of insulators

Rasche B, Isaeva A, Ruck M, Koepernik K, Richter M, Van Den Brink J (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Scientific Reports Nature Publishing Group: Open Access Journals - Option B

Book Volume: 6

Article Number: 20645

DOI: 10.1038/srep20645

Abstract

Recently the presence of topologically protected edge-states in Bi 14 Rh 3 I 9 was confirmed by scanning tunnelling microscopy consolidating this compound as a weak 3D topological insulator (TI). Here, we present a density-functional-theory-based study on a family of TIs derived from the Bi14Rh3I9 parent structure via substitution of Ru, Pd, Os, Ir and Pt for Rh. Comparative analysis of the band-structures throughout the entire series is done by means of a unified minimalistic tight-binding model that evinces strong similarity between the quantum-spin-Hall (QSH) layer in Bi14Rh3I9 and graphene in terms of-molecular orbitals. Topologically non-trivial energy gaps are found for the Ir-, Rh-, Pt-and Pd-based systems, whereas the Os-and Ru-systems remain trivial. Furthermore, the energy position of the metal-band centre is identified as the parameter which governs the evolution of the topological character of the band structure through the whole family of TIs. The-band position is shown to correlate with the chemical bonding within the QSH layers, thus revealing how the chemical nature of the constituents affects the topological band character.

Involved external institutions

Technische Universität Dresden DE Germany (DE) Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden e.V. (IFW) / Leibniz Institute for Solid State and Materials Research Dresden DE Germany (DE)

How to cite

APA:

Rasche, B., Isaeva, A., Ruck, M., Koepernik, K., Richter, M., & Van Den Brink, J. (2016). Correlation between topological band character and chemical bonding in a Bi14Rh3I9-based family of insulators. Scientific Reports, 6. https://doi.org/10.1038/srep20645

MLA:

Rasche, Bertold, et al. "Correlation between topological band character and chemical bonding in a Bi14Rh3I9-based family of insulators." Scientific Reports 6 (2016).

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