Publications
Showing entries 521 - 540 out of 603
2008
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
Wahl R, Vogtenhuber D, Kresse G. SrTiO3 and BaTiO3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals. Physical Review B. 2008;78(10):104116. doi: 10.1103/PhysRevB.78.104116
Klikovits J, Schmid MA, Merte LR, Varga P, Westerström R, Resta A et al. Step-Orientation-Dependent Oxidation: From 1D to 2D Oxides. Physical Review Letters. 2008;101(26):266104. doi: 10.1103/PhysRevLett.101.266104
Westerström R, Weststrate CJ, Resta A, Mikkelsen A, Schnadt J, Andersen JN et al. Stressing Pd atoms: Initial oxidation of the Pd(1 1 0) surface. Surface Science. 2008;602(14):2440-2447. doi: 10.1016/j.susc.2008.05.033
Beltran JI, Munoz MC, Hafner J. Structural, electronic and magnetic properties of the surfaces of tetragonal and cubic HfO2. New Journal of Physics. 2008;10:063031. doi: 10.1088/1367-2630/10/6/063031
Mattsson AE, Armiento R, Paier J, Kresse G, Wills JM, Mattsson TR. The AM05 density functional applied to solids. Journal of Chemical Physics. 2008;128:084714. doi: 10.1063/1.2835596
Stroppa A, Kresse G. The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies. New Journal of Physics. 2008;10:063020. doi: 10.1088/1367-2630/10/6/063020
Krajci M, Hafner J. Theory of quasicrystal surfaces: Probing the chemical reactivity by atomic and molecular adsorption. Surface Science. 2008;602(1):182–197. doi: 10.1016/j.susc.2007.10.003
Dennler S, Fromen M-C, Casanove MJ, Pastor G, Morillo J, Hafner J. Towards atomic-scale design: A theoretical investigation of magnetic nanoparticles and ultrathin films. Microelectronics Journal. 2008;39:184–189. doi: 10.1016/j.mejo.2006.11.021
Showing entries 521 - 540 out of 603