Temperature dependent LiNbO3(0Â 0Â 0Â 1): Surface reconstruction and surface charge

The polar (0 0 0 1) surface of stoichiometric LiNbO3 undergoes a series of structural transformations with temperature. This complex behavior mirrors the action of different charge compensation mechanisms at specific temperatures. In this work the surface charge associated to various surface terminations is estimated from first-principles calculations. All the thermodynamically stable terminations are found to lower the polarization charge, showing that the surface charge compensation is a major driving force for the observed morphologic transformations.