Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory

Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A (2014)
Physical Review B 89(7): 075403.

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The LiNbO3(2 (11) over bar0) surface, commonly referred to as X-cut, is investigated by means of atomic force microscopy and first-principles calculations. Atomically resolved atomic force microscopy images show geometrical patterns not compatible with truncated bulk terminations. Fast Fourier transformation of the real-space images shows an oblique surface unit cell with lattice parameters of a = 0.75 +/- 0.02 nm, b = 0.54 +/- 0.02 nm, and alpha = 94.8 degrees. Comparing these experimental results with the theoretical models of stable surface terminations provides clear evidence for the formation of a -Li-12 termination. The LN X-cut is, thus, characterized by a nonstoichiometric and Li-enriched composition. An analysis of the surface electronic charge indicates that the atomic force microscopy contrast is governed by the charge accumulation at the oxygen ions.
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Sanna S, Schmidt WG, Rode S, Klassen S, Kühnle A. Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory. Physical Review B. 2014;89(7): 075403.
Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., & Kühnle, A. (2014). Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory. Physical Review B, 89(7), 075403. doi:10.1103/PhysRevB.89.075403
Sanna, S., Schmidt, W. G., Rode, S., Klassen, S., and Kühnle, A. (2014). Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory. Physical Review B 89:075403.
Sanna, S., et al., 2014. Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory. Physical Review B, 89(7): 075403.
S. Sanna, et al., “Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory”, Physical Review B, vol. 89, 2014, : 075403.
Sanna, S., Schmidt, W.G., Rode, S., Klassen, S., Kühnle, A.: Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory. Physical Review B. 89, : 075403 (2014).
Sanna, Simone, Schmidt, Wolf Gero, Rode, Sebastian, Klassen, Stefanie, and Kühnle, Angelika. “Unraveling the LiNbO3 X-cut surface by atomic force microscopy and density functional theory”. Physical Review B 89.7 (2014): 075403.
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