| People
- Faculty
- Distinguished Visiting Professor of Computational Materials Science and Engineering:
Matthias Scheffler |
| Field(s): |
Computational Materials Science and Engineering |
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| Email: |
scheffler@chem.ucsb.edu |
| Phone: |
(805)
893-8906 |
Fax:
+49-30-8413
4701 |
| Office: |
4138A Chem |
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Selected
Publications |
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Go
to Research Group website |
| Bio: |
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.
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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 vibrations:
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.
Clusters:
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
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| Selected
Research Publications |
J. Behler, B. Delley, S. Lorenz,
K. Reuter, and M. Scheffler, Dissociation of O2
at Al(111): The role of spin selection rules. Phys. Rev.
Lett. 94, 036104 (2005).
[Reprint download: pdf]
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M. Hedstrom, A. Schindlmayr, G. Schwarz, and
M. Scheffler, Quasiparticle corrections to the electronic
properties of anion vacancies at GaAs(110) and InP(110).
Phys. Rev. Lett. 97, 226401 (2006).
[Reprint download: pdf] |
B. Li, A. Michaelides, and
M. Scheffler, "Textbook" adsorption at "nontextbook"
adsorption sites: Halogen atoms on alkali halide surfaces.
Phys. Rev. Lett. 97, 046802 (2006).
[Reprint download: pdf] |
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K. Reuter and M. Scheffler, First-principles kinetic Monte
Carlo simulations for heterogeneous catalysis: Application
to the CO oxidation at RuO2(110) [17 pages]. Phys. Rev.
B 73, 045433 (2006).
[Reprint download: pdf]
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J. Schnadt, A. Michaelides,
J. Knudsen, R.T. Vang, K. Reuter, E. Lagsgaard, M. Scheffler,
and F. Besenbacher, Revisiting the structure of the p(4 x
4) surface oxide on Ag(111). Phys. Rev. Lett. 96,
146101 (2006) .
[Reprint download: pdf] |
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