Dissemin is shutting down on January 1st, 2025

Published in

American Physical Society, Physical review B, 21(81)

DOI: 10.1103/physrevb.81.214116

Links

Tools

Export citation

Search in Google Scholar

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

Journal article published in 2010 by Simone Sanna ORCID, Wolf Gero Schmidt ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

Density-functional theory calculations of the LiNbO3 (21̅ 1̅ 0), (11̅ 00), and (0001) 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 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.