Publications
Showing entries 541 - 560 out of 631
2008
Benco L, Hafner J, Lences Z, Sajgalik P. Density functional study of structures and mechanical properties of Y-doped alpha-SiAlONs. Journal of the European Ceramic Society / European Ceramic Society. Journal. 2008;28(5):995-1002. doi: 10.1016/j.jeurceramsoc.2007.09.030
Dianat A, Seriani N, Bobeth M, Pompe W, Ciacchi LC. DFT study of the thermodynamic stability of Pd-Pt bulk oxide phases. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2008;112(35):13623–13628. doi: 10.1021/jp8035742
Paier J, Marsman M, Kresse G. Dielectric properties and excitons for extended systems from hybrid functionals. Physical Review B. 2008;78:121201(R). doi: 10.1103/PhysRevB.78.121201
Blonski P, Kiejna A, Hafner J. Dissociative adsorption of O2 molecules on O-precovered Fe(110) and Fe(100): Density-functional calculations. Physical Review B. 2008;77(15):155424 . doi: 10.1103/PhysRevB.77.155424
Mc Ewen JS, Gaspard P, Mittendorfer F, Visart de Bocarme T, Kruse N. Field-assisted oxidation of rhodium. Chemical Physics Letters. 2008;452(1-3):133-138. doi: 10.1016/j.cplett.2007.12.031
Cak M, Sob M, Hafner J. First-principles study of magnetism at grain boundaries in iron and nickel. Physical Review B. 2008;78(5):054418. doi: 10.1103/PhysRevB.78.054418
Krajci M, Hafner J. Fivefold i-Al-Pd-Mn surface as template for growing monatomic quasiperiodic layers: First-principles simulations for adatoms from groups one to three. Physical Review B. 2008;77:134202. doi: 10.1103/PhysRevB.77.134202
Benco L, Bucko T, Grybos R, Hafner J. Free-energy calculation of the reaction path of the N2O decomposition over Fe(II)-ferrierite. Studies in surface science and catalysis. 2008;174(Part A): 689–694. doi: 10.1016/S0167-2991(08)80291-1
Moulas G, Lehnert A, Rusponi S, Zabloudil J, Etz C, Ouazi S et al. High magnetic moments and anisotropies for Fe(x)Co(1-x) monolayers on Pt(111). Physical Review B. 2008;78(21):214424. doi: 10.1103/PhysRevB.78.214424
Marsman M, Paier J, Stroppa A, Kresse G. Hybrid functionals applied to extended systems. Journal of Physics: Condensed Matter. 2008;20:064201. doi: 10.1088/0953-8984/20/6/064201
Krajci M, Hafner J. Magnetism and chemical ordering in icosahedral Al-Pd-Mn quasicrystal. Physical Review B. 2008;78:224207. doi: 10.1103/PhysRevB.78.224207
Grüneis A, Hummer K, Marsman M, Kresse G. Nonlinear behavior of the band gap of Pb1−xEuxSe (0≤x≤1) from first principles. Physical Review B. 2008;78(16):165103. doi: 10.1103/PhysRevB.78.165103
Sklenak S, Sobalik Z, Tvaruzkova Z, Jansang B, Li C, Gao F et al. N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static in-situ FTIR study. Studies in surface science and catalysis. 2008;174:713–716. doi: 10.1016/S0167-2991(08)80296-0
Ramos LE, Paier J, Kresse G, Bechstedt F. Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory. Physical Review B. 2008;78:195423 . doi: 10.1103/PhysRevB.78.195423
Kralj M, Pertram T, Seriani N, Mittendorfer F, Krupski A, Becker C et al. Pd(1 1 0) surface oxide structures investigated by STM and DFT. Surface Science. 2008;602(24):3706-3713. doi: 10.1016/j.susc.2008.10.008
Seriani N, Mittendorfer F. Platinum-group and noble metals under oxidizing conditions. Journal of Physics: Condensed Matter. 2008;20(18):184023. doi: 10.1088/0953-8984/20/18/184023
Lences Z, Benco L, Madejová J, Zhou Y, Kipsova L, Hirao K. Reaction synthesis and characterisation of lanthanum silicon nitride. Journal of the European Ceramic Society / European Ceramic Society. Journal. 2008;28(9):1917-1922. doi: 10.1016/j.jeurceramsoc.2007.11.017
Stroppa A, Kresse G, Continenza A. Spin polarization tuning in Mn5-xFexGe3. Applied Physics Letters. 2008;93(9):092502. doi: 10.1063/1.2977469
Showing entries 541 - 560 out of 631