Physics Commons^™

Predicted Electronic Markers For Polytypes Of Laobis2 Examined Via Angle-Resolved Photoemission Spectroscopy, Xiaoqing Zhou, Qihang Liu, J. A. Waugh, T. Nummy, Xiuwen Zhang, Xiangde Zhu, Gang Cao, Alex Zunger, D. S. Dessau

Physics and Astronomy Faculty Publications

The natural periodic stacking of symmetry-inequivalent planes in layered compounds can lead to the formation of natural superlattices; albeit close in total energy, (thus in their thermodynamic stability), such polytype superlattices can exhibit different structural symmetries, thus have markedly different electronic properties which can in turn be used as “structural markers”. We illustrate this general principle on the layered LaOBiS₂ compound where density-functional theory (DFT) calculations on the (BiS₂)/(LaO)/(BiS₂) polytype superlattices reveal both qualitatively and quantitatively distinct electronic structure markers associated with the Rashba physics, yet the total energies are only ∼ 0.1 meV apart. …