Issue 26, 2010
From the journal:

Physical Chemistry Chemical Physics

Thermodynamics and kinetics of the Schottky defect at terraces and steps on the MgO(001) surface

Ekaterina Antoshchenkova,*a   Marc Hayoun,a   Grégory Genesteb  and  Fabio Finocchic  

* Corresponding authors

a Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM, CNRS, 91128 Palaiseau, France
E-mail: ekaterina.antoshchenkova@polytechnique.edu

b CEA, DAM, DIF, 91297 Arpajon, France

c Institut des Nanosciences de Paris, UPMC Université Paris 06, CNRS UMR 7588, 140 rue de Lourmel, 75015 Paris, France

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.

Graphical abstract: Thermodynamics and kinetics of the Schottky defect at terraces and steps on the MgO(001) surface

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/B923690B
Article type
Paper
Submitted
11 Nov 2009
Accepted
19 Mar 2010
First published
20 May 2010

Phys. Chem. Chem. Phys., 2010,12, 7251-7257

Permissions

Request permissions

Thermodynamics and kinetics of the Schottky defect at terraces and steps on the MgO(001) surface

E. Antoshchenkova, M. Hayoun, G. Geneste and F. Finocchi, Phys. Chem. Chem. Phys., 2010, 12, 7251 DOI: 10.1039/B923690B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements