Publications of Matthias Scheffler

Journal Article

Q. Yan, 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).

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Journal Article

N. Mulakaluri, 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).

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Journal Article

B. Santra, 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).

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Journal Article

Q. Yan, 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).

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Journal Article

A. Tkatchenko, 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).

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Journal Article

J. Ireta 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).

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Journal Article

V. Havu, V. Blum, P. Havu and M. Scheffler: Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions. Journal of Computational Physics 228 (22), 8367–8370 (2009).

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Journal Article

J. Schnadt, 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).

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Journal Article

C. Freysoldt, P. Rinke and M. Scheffler: Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films. Physical Review Letters 103 (5), 056803–1-056803–4 (2009).

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Journal Article

B. Hülsen, M. Scheffler and P. Kratzer: Structural stability and magnetic and electronic properties of Co₂MnSi(001)/MgO heterostructures: A density-functional theory study. Physical Review Letters 103 (4), 046802 (2009).

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Journal Article

P. Kratzer, A. Chakrabarti, Q.K.K. Liu and M. Scheffler: Theory of shape evolution of InAs quantum dots on In_0:5Ga_0:5As/InP(001) substrate. New Journal of Physics 11, 073018 (2009).

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Journal Article

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

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Journal Article

V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, 2175–2196 (2009).

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Journal Article

M. Richter, 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).

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Journal Article

J. Carrasco, A. Michaelides and M. Scheffler: Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics 130 (18), 184707–1-184707–11 (2009).

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Journal Article

J.M. Carlsson, F. Hanke, S. Linic and M. Scheffler: Two-step mechanism for low-temperature oxidation of vacancies in graphene. Physical Review Letters 102 (16), 166104 (2009).

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Journal Article

H. Jiang, R.I. Gómez-Abal, P. Rinke and M. Scheffler: Localized and itinerant states in lanthanide oxides united by GW @ LDA + U. Physical Review Letters 102 (12), 126403 (2009).

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Journal Article

B. Hülsen, M. Scheffler and P. Kratzer: Thermodynamics of the Heusler alloy Co_2-xMn_1+xSi: A combined density functional theory and cluster expansion study. Physical Review B 79 (9), 094407 (2009).

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Journal Article

A. Tkatchenko 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).

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