Publications of Matthias Scheffler

Journal Article

Da Silva, Juarez L.F., Catherine Stampfl and Matthias Scheffler: Converged properties of clean metal surfaces by all-electron first-principles calculations.

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Hedström, Magnus, Arno Schindlmayr, Günther Schwarz and Matthias Scheffler: Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110).

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Hortamani, Mahbube, Hua Wu, Peter Kratzer and Matthias Scheffler: Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory.

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Kiejna, Adam, Georg Kresse, Jutta Rogal, Abir De Sarkar, Karsten Reuter and Matthias Scheffler: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces.

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Li, Bo, Angelos Michaelides and Matthias Scheffler: "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces.

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Lorenz, Sönke, Matthias Scheffler and Axel Gross: Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface.

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Nørskov, Jens K., Matthias Scheffler and Hervé Toulhoat: Density functional theory in surface science and heterogeneous catalysis.

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Qteish, Abdallah, Patrick Rinke, Matthias Scheffler and Jörg Neugebauer: Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN.

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Reuter, Karsten and Matthias Scheffler: First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO₂(110).

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Rinke, Patrick, Matthias Scheffler, Abdallah Qteish, Momme Winkelnkemper, Dieter Bimberg and Jörg Neugebauer: Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory.

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Schnadt, J., Angelos Michaelides, J. Knudsen, R.T. Vang, Karsten Reuter, E. Lægsgaard, Matthias Scheffler and F. Besenbacher: Revisiting the structure of the p(4 x 4) surface oxide on Ag(111).

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Yu, Dengke, H.P. Bonzel and Matthias Scheffler: Orientation-dependent surface and step energies of Pb from first principles.

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Yu, Dengke, Hans P. Bonzel and Matthias Scheffler: The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory.

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Yu, Dengke, Matthias Scheffler and Mats Persson: Quantum size effect in Pb(100) films: Role of symmetry and implications for film growth.

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2005

Journal Article

Behler, Jörg, Bernard Delley, Sönke Lorenz, Karsten Reuter and Matthias Scheffler: Dissociation of O₂ at Al(111): The role of spin selection rules.

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Borg, Mikael, Catherine Stampfl, Anders Mikkelsen, Johan Gustafson, Edvin Lundgren, Matthias Scheffler and Jesper N. Andersen: Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys.

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Da Silva, Juarez L.F., Catherine Stampfl and Matthias Scheffler: Xe adsorption on metal surfaces: First-principles investigations.

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Fonin, M., R. Pentcheva, Yu. S. Dedkov, M. Sperlich, D.V. Vyalikh, Matthias Scheffler, U. Rüdiger and G. Güntherodt: Surface electronic structure of the Fe₃O₄(100): Evidence of a half-metal to metal transition.

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