Correlation between topological band character and chemical bonding in a Bi14Rh3
I9 - based family of insulators

Rasche, Bertold; Isaeva, Anna; Ruck, Michael; Koepernik, Klaus; Richter, Manuel; van den Brink, Jeroen

doi:10.1038/srep20645

Item

ITEM ACTIONSEXPORT

Add to Basket

Please note that a newer version of this item is available:
https://pure.mpg.de/pubman/item/item_2255872_4

DetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons126823

Ruck, Michael
Michael Ruck, Max Planck Fellow, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

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: 20645, pp. 1-7. doi:10.1038/srep20645.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-D2E6-4

Abstract

Recently the presence of topologically protected edge-states in Bi14Rh3I9 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 p(z) -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 d-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 d-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.