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Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory
2010
Physical Review B
Density-functional theory calculations of the LiNbO 3 ͑2110͒, ͑1100͒, and ͑0001͒ surfaces, commonly referred to as X, Y, and Z cuts, are presented. In case of the Z cut, we find a pronounced dependence of the surface structure and stoichiometry on the direction of the ferroelectric polarization. In contrast, the influence of the chemical potentials of the surface constituents is limited. Rather electrostatics governs the surface stability. Different from the Z cut, the stoichiometry of the X
doi:10.1103/physrevb.81.214116
fatcat:bxfvm5yoovcezjmw6d3bhnl4ka