Publications of Matthias Scheffler

Casadei, M., X. Ren, P. Rinke, A. Rubio and M. Scheffler: Density-Functional Theory for f-Electron Systems: The α-γ Phase Transition in Cerium. Physical Review Letters 109 (14), 146402 (2012).

Jiang, H., P. Rinke and M. Scheffler: Electronic properties of lanthanide oxides from the GW perspective. Physical Review B 86 (12), 125115 (2012).

Kim, H.-J., A. Tkatchenko, J.-H. Cho and M. Scheffler: Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 85 (4), 041403 (2012).

Li, X., R. Gomez Abal, H. Jiang, C. Ambrosch-Draxl and M. Scheffler: Impact of widely used approximations to the G₀W₀ method: an all-electron perspective. New Journal of Physics 14 (2), 023006 (2012).

Liu, W., J. Carrasco, B. Santra, A. Michaelides, M. Scheffler and A. Tkatchenko: Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B 86 (24), 245405 (2012).

Liu, W., A.A. Savara, X. Ren, W. Ludwig, K.-H. Dostert, S. Schauermann, A. Tkatchenko, H.-J. Freund and M. Scheffler: Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters 3 (5), 582–586 (2012).

Marom, N., F. Caruso, X. Ren, O.T. Hofmann, T. Körzdörfer, J.R. Chelikowsky, A. Rubio, M. Scheffler and P. Rinke: Benchmark of GW methods for azabenzenes. Physical Review B 86 (24), 245127 (2012).

Paier, J., X. Ren, P. Rinke, G.E. Scuseria, A. Grüneis, G. Kresse and M. Scheffler: Assessment of correlation energies based on the random-phase approximation. New Journal of Physics 14 (4), 043002 (2012).

Ramprasad, R., H. Zhu, P. Rinke and M. Scheffler: New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals. Physical Review Letters 108 (6), 066404 (2012).

Ren, X., P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A.G. Sanfilippo, K. Reuter and M. Scheffler: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics 14 (5), 053020 (2012).

Ren, X., P. Rinke, C. Joas and M. Scheffler: Random-phase approximation and its applications in computational chemistry and materials science. Journal of Materials Science 47 (21), 7447–7471 (2012).

Rinke, P., A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler and C.G. Van de Walle: First-Principles Optical Spectra for F Centers in MgO. Physical Review Letters 108 (12), 126404 (2012).

Ruiz, V.G., W. Liu, E. Zojer, M. Scheffler and A. Tkatchenko: Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Physical Review Letters 108 (14), 146103 (2012).

Tkatchenko, A., R.A. DiStasio, R. Car and M. Scheffler: Accurate and Efficient Method for Many-Body van der Waals Interactions. Physical Review Letters 108 (23), 236402 (2012).

Yan, Q., A. Janotti, M. Scheffler and C.G. Van de Walle: Role of nitrogen vacancies in the luminescence of Mg-doped GaN. Applied Physics Letters 100 (14), 142110 (2012).

Yan, Q., P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler and C.G. Van de Walle: Strain effects and band parameters in MgO, ZnO, and CdO. Applied Physics Letters 101 (15), 152105 (2012).

Arndt, S., G. Laugel, S.V. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl and R. Schomäcker: A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane. Catalysis Reviews: Science and Engineering 53 (4), 424–514 (2011).

Beret, E.C., L.M. Ghiringhelli and M. Scheffler: Free gold clusters: beyond the static, monostructure description. Faraday Discussions 152 (1), 153–167 (2011).

Estreicher, S.K., D.J. Backlund, C. Carbogno and M. Scheffler: Activation Energies for Diffusion of Defects in Silicon: The Role of the Exchange-Correlation Functional. Angewandte Chemie International Edition 50 (43), 10221–10225 (2011).

Fichthorn, K.A., Y. Tiwary, T. Hammerschmidt, P. Kratzer and M. Scheffler: Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Physical Review B 83, 195328 (2011).