Publications of Matthias Scheffler

Journal Article

P. Rinke, A. Qteish, J. Neugebauer and M. Scheffler: Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations. Physica Status Solidi B 245 (5), 929–945 (2008).

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Journal Article

R. Pentcheva, 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).

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Journal Article

M. Hortamani, P. Kratzer and M. Scheffler: Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation. Physical Review B 76 (23), 235426 (2007).

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Journal Article

B. Santra, A. Michaelides and M. Scheffler: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit. The Journal of Chemical Physics 127 (18), 184104 (2007).

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Journal Article

Q.-M. Hu, K. Reuter and M. Scheffler: Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)]. Physical Review Letters 99 (16), 169903 (2007).

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Journal Article

C. Freysoldt, P. Rinke and M. Scheffler: Ultrathin oxides: Bulk-oxide-like model surfaces or unique films? Physical Review Letters 99 (8), 086101 (2007).

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Journal Article

B. Li, A. Michaelides and M. Scheffler: Density functional theory study of flat and stepped NaCl(001). Physical Review B 76 (7), 075401 (2007).

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Journal Article

R. Santoprete, P. Kratzer, M. Scheffler, R.B. Capaz and B. Koiller: Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study. Journal of Applied Physics 102 (2), 023711 (2007).

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Journal Article

T. Hammerschmidt, P. Kratzer and M. Scheffler: Elastic response of cubic crystals to biaxial strain: Analytic results and comparison to density functional theory for InAs. Physical Review B 75 (23), 235328 (2007).

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Journal Article

N. Bücking, M. Scheffler, P. Kratzer and A. Knorr: Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory. Applied Physics A 88, 505–518 (2007).

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Journal Article

B. Temel, H. Meskine, K. Reuter, M. Scheffler and H. Metiu: Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics 126 (20), 204711 (2007).

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Journal Article

J. Rogal, K. Reuter and M. Scheffler: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (2007).

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Journal Article

M.R. Krause, A.J. Stollenwerk, J. Reed, V.P. LaBella, M. Hortamani, P. Kratzer and M. Scheffler: Electronic structure changes of Si(001)-(2x1) from subsurface Mn observed by STM. Physical Review B 75 (20), 205326 (2007).

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Journal Article

P. Kratzer, S.J. Hashemifar, H. Wu, M. Hortamani and M. Scheffler: Transition-metal silicides as materials for magnet-semiconductor heterostructures. Journal of Applied Physics 101 (8), 081725 (2007).

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Journal Article

Q.-M. Hu, K. Reuter and M. Scheffler: Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems. Physical Review Letters 98 (17), 176103 (2007).

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Journal Article

J. Behler, B. Delley, K. Reuter and M. Scheffler: Nonadiabatic potential-energy surfaces by constrained density-functional theory. Physical Review B 75 (11), 115409 (2007).

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Journal Article

H. Wu, P. Kratzer and M. Scheffler: Density-functional theory study of half-metallic heterostructures: Interstitial Mn in Si. Physical Review Letters 98 (11), 117202 (2007).

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Journal Article

H.P. Bonzel, D. Yu and M. Scheffler: The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment. Applied Physics A 87 (3), 391–397 (2007).

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Journal Article

P. Rinke, A. Qteish, J. Neugebauer and M. Scheffler: Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations. Ψk Newsletter (79), 163–189 (2007).

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