title: Thermodynamics and kinetics of the Schottky defect at terraces and steps on the MgO(001) surface.
abstract: The Schottky defects at both the flat MgO(001) surface and the monatomic-step edge have been investigated by equilibrium molecular dynamics simulations. The formation enthalpy as a function of the distance between the Mg and O vacancies that form a Schottky defect have been calculated and discussed. We conclude that a step edge is a stable location for a vacancy. The migration mechanism has been elucidated and an intermediate state has been identified. The associated activation enthalpies have been determined in the 700-1100 K temperature range. Both magnesium and oxygen vacancies at the surface are very mobile and can play a role during the crystal growth.
authors.affiliation: Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM, CNRS, 91128 Palaiseau, France. ekaterina.antoshchenkova@polytechnique.edu
authors.forename: Ekaterina
authors.initials: E
authors.lastname: Antoshchenkova
authors.forename: Marc
authors.initials: M
authors.lastname: Hayoun
authors.forename: Grégory
authors.initials: G
authors.lastname: Geneste
authors.forename: Fabio
authors.initials: F
authors.lastname: Finocchi