Formation of Mn₃O₄(001) on MnO(001): Surface and interface structural stability

Author(s)

Veronika Bayer, Raimund Podloucky, Cesare Franchini, Francesco Allegretti, Bo Xu, Georg Parteder, Michael G. Ramsey, Svetlozar L. Surnev, Falko P. Netzer

Abstract

X-ray absorption and photoemission spectroscopies, high-resolution electron energy loss spectroscopy, spot profile analysis low energy electron diffraction, and density functional theory calculations are employed to study the growth of (001) oriented Mn3 O4 surfaces on a Pd(100)-supported MnO(001) substrate, with the Hausmannite planar lattice constants aligned along the [110] direction of the underlying MnO(001) support. We show that despite the rather large lattice mismatch, abrupt interfaces may exist between rocksalt MnO and Hausmannite. We argue that this process is facilitated by the relatively low computed strain energy and we propose realistic models for the interface. An atop site registry between the Mn(O) atoms of the oxygen rich Mn3 O4 termination and the MnO(001) O(Mn) atoms underneath is found to be the energetically most favorable configuration. The significant planar expansion is accompanied by a large compression of the Mn3 O4 vertical lattice constant, yielding structural distortion of the O-Mn-O octahedral axis. Spot profile analysis low energy electron diffraction experiments show that the conversion reaction proceeds easily in both directions, thus indicating the reversible redox character of the transition. © 2007 The American Physical Society.

Organisation(s)

Computational Materials Physics, Department of Physical Chemistry

External organisation(s)

Karl-Franzens-Universität Graz

Journal

Physical Review B

Volume

76

No. of pages

10

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.76.165428

Publication date

2007

Peer reviewed

Yes

Austrian Fields of Science 2012

104017 Physical chemistry

Portal url

https://ucrisportal.univie.ac.at/en/publications/formation-of-mn3o4001-on-mno001-surface-and-interface-structural-stability(c46e86d4-032f-48bd-ab59-0b4ee4a6898b).html