Publications of Matthias Scheffler

Journal Article

N. Richter, F. Stavale, S.V. Levchenko, N. Nilius, H.-J. Freund and M. Scheffler: Defect complexes in Li-doped MgO. Physical Review B 91 (19), 195305 (2015).

MPG.PuRe

Journal Article

F. Knuth, C. Carbogno, V. Atalla, V. Blum and M. Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 190, 33–50 (2015).

MPG.PuRe

Journal Article

H. Sezen, H. Shang, F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, C. Carbogno, M. Scheffler, P. Rinke and C. Wöll: Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications 6 (4), 6901 (2015).

MPG.PuRe

Journal Article

L. Nemec, F. Lazarevic, P. Rinke, M. Scheffler and V. Blum: Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)−3C−SiC(1¯1¯1¯) reconstruction. Physical Review B 91 (16), 161408(R) (2015).

MPG.PuRe

Journal Article

M. Hellgren, F. Caruso, D.R. Rohr, X. Ren, A. Rubio, M. Scheffler and P. Rinke: Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Physical Review B 91 (16), 165110 (2015).

MPG.PuRe

Journal Article

F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G.von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler and V. Blum: Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala₁₉-Lys + H⁺ vs. Ac-Lys-Ala₁₉ + H⁺ and the current reach of DFT. Physical Chemistry Chemical Physics 17 (11), 7373–7385 (2015).

MPG.PuRe

Journal Article

L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl and M. Scheffler: Big Data of Materials science: Critical Role of the Descriptor. Physical Review Letters 114 (10), 105503 (2015).

MPG.PuRe

Journal Article

O. Sinai, O.T. Hofmann, P. Rinke, M. Scheffler, G. Heimel and L. Kronik: Multiscale approach to the electronic structure of doped semiconductor surfaces. Physical Review B 91 (7), 075311 (2015).

MPG.PuRe

Journal Article

F. Schubert, K. Pagel, M. Rossi, S. Warnke, M. Salwiczek, B. Koksch, G.von Helden, V. Blum, C. Baldauf and M. Scheffler: Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics 17 (7), 5376–5385 (2015).

MPG.PuRe

Journal Article

M.J. Hoffmann, M. Scheffler and K. Reuter: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5 (2), 1199–1209 (2015).

MPG.PuRe

2014

Journal Article

S. Bhattacharya, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms. New Journal of Physics 16 (12), 123016 (2014).

MPG.PuRe

Journal Article

W. Liu, A. Tkatchenko and M. Scheffler: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), 3369–3377 (2014).

MPG.PuRe

Journal Article

C. Carbogno, C.G. Levi, C.G.V. de Walle and M. Scheffler: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B 90 (14), 144109 (2014).

MPG.PuRe

Journal Article

Q. Yan, A. Janotti, M. Scheffler and C.G.V. de Walle: Origins of optical absorption and emission lines in AlN. Applied Physics Letters 105 (11), 111104 (2014).

MPG.PuRe

Journal Article

Q. Yan, P. Rinke, A. Janotti, M. Scheffler and C.G. Van de Walle: Effects of strain on the band structure of group-III nitrides. Physical Review B 90 (12), 125118 (2014).

MPG.PuRe

Journal Article

M. Rossi, S. Chutia, M. Scheffler and V. Blum: Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala₅-LysH⁺. The Journal of Physical Chemistry A 118 (35), 7349–7359 (2014).

MPG.PuRe

Journal Article

F. Caruso, V. Atalla, X. Ren, A. Rubio, M. Scheffler and P. Rinke: First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory. Physical Review B 90 (8), 085141 (2014).

MPG.PuRe