Publications
Showing entries 481 - 500 out of 684
2011
Lazar P, Jahnatek M, Hafner J, Nagasako N, Asahi R, Blaas-Schenner C et al. Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti(3)Nb. Physical Review B. 2011;84(5):054202. doi: 10.1103/PhysRevB.84.054202
Franchini C, Chen XQ, Podloucky R. Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study. Journal of Physics: Condensed Matter. 2011;23(4):045004. doi: 10.1088/0953-8984/23/4/045004
Stroppa A, Mittendorfer F. Tuning the CO Dissociation Barriers by Low-Dimensional Surface Alloys. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2011;115(43):21320-21323. doi: 10.1021/jp207498u
2010
Hafner J. Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics. Journal of Physics: Condensed Matter. 2010;22(38):384205. doi: 10.1088/0953-8984/22/38/384205
Schimka L, Harl J, Stroppa A, Grüneis A, Marsman M, Mittendorfer F et al. Accurate surface and adsorption energies from many-body perturbation theory. Nature Materials. 2010;9(9):741-744. doi: 10.1038/nmat2806
Karhanek D, Bucko T, Hafner J. A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy. Journal of Physics: Condensed Matter. 2010;22(26):265006. doi: 10.1088/0953-8984/22/26/265006
Karhanek D, Bucko T, Hafner J. A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption. Journal of Physics: Condensed Matter. 2010;22(26):265005. doi: 10.1088/0953-8984/22/26/265005
Lee SH, Ryu JH, Kim YS, Oh Y, Chung YC. A first-principles approach to investigating the effects of Be, Mg and Zn on intrinsic n-type GaN systems. Journal of Ceramic Processing Research. 2010;11(2):273-276.
Hafner J. A joint effort with lasting impact. Nature Materials. 2010;9(9):690-692. doi: 10.1038/nmat2838
Rasim K, Bobeth M, Pompe W, Seriani N. A microkinetic model of ammonia decomposition on a Pt overlayer on Au(111). Journal of Molecular Catalysis A: Chemical. 2010;325(1-2):15-24. doi: 10.1016/j.molcata.2010.03.021
Nagasako N, Jahnatek M, Asahi R, Hafner J. Anomalies in the response of V, Nb, and Ta to tensile and shear loading: Ab initio density functional theory calculations. Physical Review B. 2010;81(9):094108. doi: 10.1103/PhysRevB.81.094108
Knijn PJ, van Bentum PJM, van Eck ERH, Fang C, Grimminck DLAG, de Groot RA et al. A solid-state NMR and DFT study of compositional modulations in AlxGa1-xAs. Physical Chemistry Chemical Physics. 2010;12(37):11517-11535. doi: 10.1039/C003624B
Harl J, Schimka L, Kresse G. Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids. Physical Review B. 2010;81(11):115126. doi: 10.1103/PhysRevB.81.115126
Seriani N, Mittendorfer F, Kresse G. Carbon in palladium catalysts: A metastable carbide. Journal of Chemical Physics. 2010;132(2):024711. doi: 10.1063/1.3290813
Lebegue S, Harl J, Gould T, Angyan JG, Kresse G, Dobson J. Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation. Physical Review Letters. 2010;105(19):196401. doi: 10.1103/PhysRevLett.105.196401
Nagoya A, Asahi R, Wahl R, Kresse G. Defect formation and phase stability of Cu2ZnSnS4 photovoltaic material. Physical Review B. 2010;81(11):113202. doi: 10.1103/PhysRevB.81.113202
Sims H, Oset SJ, Butler WH, MacLaren JM, Marsman M. Determining the anisotropic exchange coupling of CrO2 via first-principles density functional theory calculations. Physical Review B. 2010;81(22):224436. doi: 10.1103/PhysRevB.81.224436
Gaudoin R, Pitarke JM. Efficient method for the quantum Monte Carlo evaluation of the static density response function of a many-electron system. Physical Review B. 2010;81(24):245116. doi: 10.1103/PhysRevB.81.245116
Amann P, Cordin M, Braun C, Lechner BAJ, Menzel A, Bertel E et al. Electronically driven phase transitions in a quasi-one-dimensional adsorbate system. European Physical Journal B. 2010;75(1):15-22. doi: 10.1140/epjb/e2010-00026-5
Wagner M, Stroppa A, Mittendorfer F, Ramsey G, Surnev SL, Netzer FP. Electronic structure of bimetallic Ni-Rh nanowires. Surface Science. 2010;604(17-18):1406-1413. doi: 10.1016/j.susc.2010.05.001
Showing entries 481 - 500 out of 684