Publications
Showing entries 421 - 440 out of 632
2011
Jahnatek M, Krajci M, Hafner J. Response of fcc metals and L1(2) and D0(22) type trialuminides to uniaxial loading along [100] and [001]: ab initio DFT calculations. Philosophical Magazine. 2011;91(4):491-516. doi: 10.1080/14786435.2010.523720
Stroppa A, Kresse G, Continenza A. Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2011;83(8):085201. doi: 10.1103/PhysRevB.83.085201
Leitner M, Vogtenhuber D, Pfeiler W, Püschl W. Saddle point energies from ab initio jump profiles in MC simulation of order kinetics in intermetallics. Solid State Phenomena (Diffusion and defect data B). 2011;172-174:1022-1027. doi: 10.4028/www.scientific.net/SSP.172-174.1022
Sun J, Marsman M, Csonka GI, Ruzsinszky A, Hao P, Kim YS et al. Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method. Physical Review B. 2011;84(3):035117. doi: 10.1103/PhysRevB.84.035117
Lauritsen JV, Porsgaard S, Rasmussen MK, Jensen MCR, Bechstein R, Meinander K et al. Stabilization Principles for Polar Surfaces of ZnO. ACS Nano. 2011;5(7):5987-5994. doi: 10.1021/nn2017606
Sun Y, Chen XQ, Franchini C, Li D, Yunoki S, Li Y et al. Strain-driven onset of nontrivial topological insulating states in Zintl Sr(2)X compounds (X = Pb, Sn). Physical Review B. 2011;84(16):165127. doi: 10.1103/PhysRevB.84.165127
Blonski P, Dennler S, Hafner J. Strong spin-orbit effects in small Pt clusters: Geometric structure, magnetic isomers and anisotropy. Journal of Chemical Physics. 2011;134(3):034107. doi: 10.1063/1.3530799
Janecek S, Krotscheck E, Liebrecht M, Wahl R. Structure of Mgn and Mg+n clusters up to n = 30. European Physical Journal D. 2011;63(3):377-390. doi: 10.1140/epjd/e2011-10694-2
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
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
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
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
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
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
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
Showing entries 421 - 440 out of 632