Lithium niobateX-cut,Y-cut, andZ-cut surfaces fromab initiotheory

Simone Sanna, Wolf Gero Schmidt
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
more » ... iometry of the X cut and Y cut is clearly dependent on the preparation conditions. The surface charge observed for the nominal nonpolar Y cut is traced back to the formation of a strong surface dipole.
doi:10.1103/physrevb.81.214116 fatcat:bxfvm5yoovcezjmw6d3bhnl4ka