Predicted electronic markers for polytypes of LaOBiS2 examined via angular resolved photoemission spectroscopy

16 Feb 2017 Zhou Xiaoqing Liu Qihang Waugh J. A. Li Haoxiang Nummy T. Zhang Xiuwen Zhu Xiangde Cao Gang Zunger Alex Dessau D. S.

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... (read more)

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