publication

2006

Journal Article

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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publisher-version

Journal Article

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

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Journal Article

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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pre-print

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Journal Article

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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Journal Article

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

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publisher-version

Journal Article

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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Journal Article

Hashemifar, S.Javad, Peter Kratzer and Matthias Scheffler: Preserving the half-metallicity at the Heusler alloy Co₂MnSi(001) surface: A density functional theory study.

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Journal Article

Ireta, Joel, Jörg Neugebauer, Matthias Scheffler, Arturo Rojo and Marcelo Galván: Structural transitions in the polyalanine α-Helix under uniaxial strain.

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Journal Article

Michaelides, Angelos, Karsten Reuter and Matthias Scheffler: When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?

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Journal Article

Pentcheva, Rossitza, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy and Matthias Scheffler: Jahn-Teller stabilization of a "polar" metal oxide surface: Fe₃O₄(001).

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Qteish, Abdallah, Abdullah I. Al-Sharif, Martin Fuchs, Matthias Scheffler, Sixten Boeck and Jörg Neugebauer: Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study.

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pre-print

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Journal Article

Qteish, Abdallah, Abdullah I. Al-Sharif, Martin Fuchs, Matthias Scheffler, Sixten Boeck and Jörg Neugebauer: Exact-exchange calculations of the electronic structure of AlN, GaN and InN.

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Ratsch, Christian, André Fielicke, A. Kirilyuk, Jörg Behler, Gert von Helden, Gerard Meijer and Matthias Scheffler: Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra.

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Rinke, Patrick, Abdallah Qteish, Jörg Neugebauer, Christoph Freysoldt and Matthias Scheffler: Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors.

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Journal Article

Todorova, Mira, Karsten Reuter and Matthias Scheffler: Density-functional theory study of the initial oxygen incorporation in Pd(111).

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pre-print

publisher-version

Journal Article

Wu, Hua, Peter Kratzer and Matthias Scheffler: First-principles study of thin magnetic transition-metal silicide films on Si(001).