Matthias Sheffler

Distinguished Visiting Professor of Computational Materials Science & Engineering

Contact Phone

(805) 893-8906

Office Location

4138A Chem


Computational Materials Science & Engineering



Research Group Website:

Dr. Scheffler is the Distinguished Visiting Professor of Computational Materials Science and Engineering, with a 50% appointment which is split equally between Materials and Chemistry. He is the director of the Theory Department of the Fritz Haber Institute since July 1988.

Research Objective

Self-consistent calculations of the electronic structure:

Band structures, surface states, adsorbates, chemical properties of isolated surface defects, image potential, scanning tunnel microscopy, localized defects in the crystal bulk.

Theoretical studies of magnetic properties:

fcc and bcc iron (bulk and surfaces), transition-metal impurities, hyperfine fields and paramagnetic resonance.

Ab-initio calculations of atomic structure and of dynamics:

Stability and phase transitions of perfect crystals, metastabilities and diffusion. Kinetic and thermodynamic processes: Formation, stability, and thermodynamic properties of surface defects, ab-initio calculations of the entropy and of the Gibbs free energy. Non-equilibrium thermodynamics. Molecular-dynamics calculations for surfaces, Monte Carlo calculations of crystal growth.

Theory of electron scattering and of interactions of electrons and photons with surfaces:

Scattering of low, medium, and high energy electrons (LEED, MEED, RHEED) and photoemission (ARUPS, SEXAFS, NEXAFS) of adsorbate sustems. Scanning tunneling microscopy.


Ab initio cluster model studies on electronic states and properties of surfaces without and with adsorbates (atoms, molecules).

Chemisorption Theory:

Study of local surface binding and its energetic consequences by bandstructure and cluster models.

Surface Crystallography:

Maintenance and update of the Surface Crystallographic Database, in particular its graphics interface. Ongoing collaborative effort involving NIST (National Institute of Standards and Technology, Washington), UC Berkeley and Lawrence Berkeley Laboratory (M. A. Van Hove), UO Corvallis (P. R. Watson). See also SSD homepage at NIST.

Collective excitations in atoms and metal clusters


Selected Research Publications

Our most cited papers can be found and downloaded here:

M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K.Pagel, G. Meijer, and M. Scheffler, Secondary Structure of Ac-Alan-LysH+ PolyalaninePeptides (n=5,10,15) in Vacuo: Helical or Not? J. Phys. Chem. Lett. 1, 3465-3470 (2010).

[Reprint download: pdf]

A. Tkatchenko, L. Romaner, O.T. Hofmann, E. Zojer, C.Ambrosch-Draxl, and M. Scheffler, Van der Waals interactionsbetween organic adsorbates and at organic/inorganic interfaces. MRS Bulletin 35, 435-442 (2010).

[Reprint download: pdf]

H. Wu, A. Stroppa, S. Sakong, S. Picozzi, M. Scheffler, and P. Kratzer, Magnetism in C or N-doped MgO and ZnO: Density-Functional Study of Impurity Pairs. Phys. Rev. Lett., accepted (December 10, 2010).

[Reprint download: pdf]

Q. Yan, P. Rinke, M. Scheffler, and C.G. Van de Walle, Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Appl. Phys. Lett. 97, 181102 (2010).

[Reprint download: pdf]

K. Reuter, C. Stampfl, and M. Scheffler, Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions. In: Handbook of Materials Modeling, Vol. 1. (Ed.) Sidney Yip. Springer Berlin Heidelberg 2005, 149-194. ISBN 1-4020-3287-0.

[Reprint download: pdf]