Publications of Matthias Scheffler

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).

Piccinin, S., C. Stampfl and M. Scheffler: Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science 603 (10-12), 1467–1475 (2009).

Ren, X., P. Rinke and M. Scheffler: Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Physical Review B 80 (4), 045402 (2009).

Richter, M., S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler and A. Knorr: Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene. Advances in Solid State Physics 48, 281–292 (2009).

Richter, M., A. Carmele, S. Butscher, N. Bücking, F. Milde, P. Kratzer, M. Scheffler and A. Knorr: Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells. Journal of Applied Physics 105 (12), 122409 (2009).

Rinke, P., A. Janotti, M. Scheffler and C.G. Van de Walle: Defect formation energies without the band-gap problem: Combining density-functional theory and the GW approach for the silicon self-interstitial. Physical Review Letters 102 (2), 026402 (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).

Schnadt, J., J. Knudsen, X.L. Hu, A. Michaelides, R.T. Vang, K. Reuter, Z. Li, E. Lægsgaard, M. Scheffler and F. Besenbacher: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (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).

Tkatchenko, A. and M. Scheffler: Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters 102 (7), 073005 (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).

Behler, J., K. Reuter and M. Scheffler: Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface. Physical Review B 77 (11), 115421–1-115421–16 (2008).

Buecking, N., P. Kratzer, M. Scheffler and A. Knorr: Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface. Physical Review B 77 (23), 233305–1-233305–4 (2008).

Freysoldt, C., P. Eggert, P. Rinke, A. Schindlmayr and M. Scheffler: Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach. Physical Review B 77 (23), 235428 (2008).

Gómez-Abal, R., X. Li, M. Scheffler and C. Ambrosch-Draxl: Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. Physical Review Letters 101 (10), 106404 (2008).

Hammerschmidt, T., P. Kratzer and M. Scheffler: Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots. Physical Review B 77 (23), 235303–1-235303–16 (2008).

Hortamani, M., L. Sandratskii, P. Kratzer, I. Mertig and M. Scheffler: Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study. Physical Review B 78 (10), 104402–1-104402–9 (2008).

Kitchin, J.R., K. Reuter and M. Scheffler: Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag₃Pd(111) in oxygen atmospheres. Physical Review B 77 (7), 075437–1-075437–12 (2008).

Li, B., A. Michaelides and M. Scheffler: How strong is the bond between water and salt? Surface Science 602 (23), L135–L138 (2008).

Pentcheva, R., W. Moritz, J. Rundgren, S. Frank, D. Schrupp and M. Scheffler: A combined DFT/LEED-approach for complex oxide surface structure determination: Fe₃O₄(0 0 1). Surface Science 602 (7), 1299–1305 (2008).