Publications of Matthias Scheffler

Yan, Q., P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler and C.G. Van de Walle: Band parameters and strain effects in ZnO and group-III nitrides. Semiconductor Science and Technology 26, 014037 (2011).

Havu, P., V. Blum, V. Havu, P. Rinke and M. Scheffler: Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory. Physical Review B, in press.

Jiang, H., R.I. Gomez-Abal, P. Rinke and M. Scheffler: First-principles modeling of localized d states with the GW@LDA+U approach. Physical Review B 82 (4), 045108 (2010).

Myrach, P., N. Nilius, S.V. Levchenko, A. Gonchar, T. Risse, K.-P. Dinse, L.A. Boatner, W. Frandsen, R. Horn, H.-J. Freund, R. Schlögl and M. Scheffler: Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2 (7), 854–862 (2010).

Mulakaluri, N., R. Pentcheva and M. Scheffler: Coverage-dependent adsorption mode of water on Fe₃O₄(001): Insights from first principles calculations. Journal of Physical Chemistry C 114 (25), 11148–11156 (2010).

Tkatchenko, A., L. Romaner, O.T. Hofmann, E. Zojer, C. Ambrosch-Draxl and M. Scheffler: Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin 35 (6), 435–442 (2010).

Hammerschmidt, T., P. Kratzer and M. Scheffler: Erratum: Analytic many-body potential for InAsÕGaAs surfaces and nanostructures: Formation energy of InAs quantum dots [Phys. Rev. B 77, 235303 (2008)]. Physical Review B 81 (15), 159905(E) (2010).

Jiang, H., R.I. Gomez-Abal, P. Rinke and M. Scheffler: Electronic band structure of zirconia and hafnia polymorphs from the GW perspective. Physical Review B 81 (8), 085119–1-085119–9 (2010).

Piccinin, S., S. Zafeiratos, C. Stampfl, T.W. Hansen, M. Hävecker, D. Teschner, V.I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlögl and M. Scheffler: Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation. Physical Review Letters 104 (3), 035503 (2010).

Marom, N., A. Tkatchenko, M. Scheffler and L. Kronik: Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers. Journal of Chemical Theory and Computation 6 (1), 81–90 (2010).

Hashemifar, S.J., P. Kratzer and M. Scheffler: Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study. Physical Review B 82 (21), 214417 (2010).

Piccinin, S., N.L. Nguyen, C. Stampfl and M. Scheffler: First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles. Journal of Materials Chemistry 20, 10521–10527 (2010).

Rossi, M., V. Blum, P. Kupser, G.von Helden, F. Bierau, K. Pagel, G. Meijer and M. Scheffler: Secondary Structure of Ac-Ala_n-LysH⁺ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters 1 (24), 3465–3470 (2010).

Wu, H., A. Stroppa, S. Sakong, S. Picozzi, M. Scheffler and P. Kratzer: Magnetism in C- or N-doped MgO and ZnO: A Density-Functional Study of Impurity Pairs. Physical Review Letters 105 (26), 267203 (2010).

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

Mulakaluri, N., R. Pentcheva, M. Wieland, W. Moritz and M. Scheffler: Partial dissociation of water on Fe₃O₄(001): Adsorbate induced charge and orbital order. Physical Review Letters 103 (17), 176102 (2009).

Santra, B., A. Michaelides and M. Scheffler: Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations. The Journal of Chemical Physics 131 (12), 124509–1-124509–9 (2009).

Yan, Q., P. Rinke, M. Scheffler and C.G. Van de Walle: Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN. Applied Physics Letters 95 (12), 121111 (2009).

Tkatchenko, A., R.A. DiStasio, M. Head-Gordon and M. Scheffler: Dispersion-corrected Møller-Plesset second-order perturbation theory. Journal of Chemical Physics 131 (9), 094106–1-094106–7 (2009).

Ireta, J. and M. Scheffler: Density functional theory study of the conformational space of an infinitely long polypeptide chain. Journal of Chemical Physics 131 (8), 085104–1-085104–5 (2009).