Surface resonance of the (2×1) reconstructed lanthanum hexaboride 
(001)-cleavage plane: A combined STM and DFT study

Buchsteiner, P.; Sohn, F.; Horstmann, J.G.; Voigt, J.; Ciomaga Hatnean, M.; Balakrishnan, G.; Ropers, Claus; Blöchl, P.E.; Wenderoth, M.

doi:10.1103/PhysRevB.100.205407

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Surface resonance of the (2×1) reconstructed lanthanum hexaboride (001)-cleavage plane: A combined STM and DFT study

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Ropers, Claus
Department of Ultrafast Dynamics, MPI for Biophysical Chemistry, Max Planck Society;

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Buchsteiner, P., Sohn, F., Horstmann, J., Voigt, J., Ciomaga Hatnean, M., Balakrishnan, G., et al. (2019). Surface resonance of the (2×1) reconstructed lanthanum hexaboride (001)-cleavage plane: A combined STM and DFT study. Physical Review B, 100(20): 205407. doi:10.1103/PhysRevB.100.205407.

Cite as: https://hdl.handle.net/21.11116/0000-000B-5E39-D

Abstract

We performed a combined study of the (001)-cleavage plane of lanthanum hexaboride (LaB6) using scanning tunneling microscopy and density-functional theory (DFT). Experimentally, we found a (2×1) reconstructed surface on a local scale. The reconstruction is only short-range ordered and tends to order perpendicularly to step edges. At larger distances from surface steps, the reconstruction evolves to a labyrinthlike pattern. These findings are supported by low-energy electron diffraction experiments. Slab calculations within the framework of DFT show that the atomic structure consists of parallel lanthanum chains on top of boron octahedra. Scanning tunneling spectroscopy shows a prominent spectral feature at −0.6eV. Using DFT, we identify this structure as a surface resonance of the (2×1) reconstructed LaB6 (100) surface which is dominated by boron dangling bond states and lanthanum d states.