ElaStic: A tool for calculating second-order elastic constants from first principles R Golesorkhtabar, P Pavone, J Spitaler, P Puschnig, C Draxl
Computer Physics Communications 184 (8), 1861-1873, 2013
500 2013 The elk FP-LAPW code K Dewhurst, S Sharma, L Nordstrom, F Cricchio, F Bultmark, H Gross, ...
ELK, http://elk. sourceforge. net, 2016
53 2016 Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations M Mühlbacher, AS Bochkarev, F Mendez-Martin, B Sartory, L Chitu, ...
Journal of Applied Physics 118 (8), 085307, 2015
48 2015 Thermal Characterization and Modelling of AlGaN-GaN Multilayer Structures for HEMT Applications L Mitterhuber, R Hammer, T Dengg, J Spitaler
Energies 13 (9), 2363, 2020
40 2020 Perspectives on the theory of defects J Spitaler, SK Estreicher
Frontiers in Materials 5, 70, 2018
40 2018 Response modeling of single SnO2 nanowire gas sensors MZ Asadzadeh, A Köck, M Popov, S Steinhauer, J Spitaler, L Romaner
Sensors and Actuators B: Chemical 295, 22-29, 2019
38 2019 Origin of Relaxor Behavior in Barium‐Titanate‐Based Lead‐Free Perovskites V Veerapandiyan, MN Popov, F Mayer, J Spitaler, S Svirskas, V Kalendra, ...
Advanced Electronic Materials 8 (2), 2100812, 2022
35 2022 TiO MN Popov, J Spitaler, M Mühlbacher, C Walter, J Keckes, C Mitterer, ...
Physical Review B 86 (20), 205309, 2012
28 2012 Advantages and developments of Raman spectroscopy for electroceramics M Deluca, H Hu, MN Popov, J Spitaler, T Dieing
Communications Materials 4 (1), 78, 2023
25 2023 Thermal expansion coefficient of WRe alloys from first principles T Dengg, V Razumovskiy, L Romaner, G Kresse, P Puschnig, J Spitaler
Physical Review B 96 (3), 035148, 2017
25 2017 TiN diffusion barrier failure by the formation of Cu3 Si investigated by electron microscopy and atom probe tomography M Mühlbacher, G Greczynski, B Sartory, F Mendez-Martin, N Schalk, J Lu, ...
Journal of Vacuum Science & Technology B, Nanotechnology and …, 2016
25 2016 Point defects at the Σ5 (012)[100] grain boundary in TiN and the early stages of Cu diffusion: an ab initio study MN Popov, AS Bochkarev, VI Razumovskiy, P Puschnig, J Spitaler
Acta Materialia 144, 496-504, 2018
24 2018 Energies and structures of Cu/Nb and Cu/W interfaces from density functional theory and semi-empirical calculations R Bodlos, V Fotopoulos, J Spitaler, AL Shluger, L Romaner
Materialia 21, 101362, 2022
22 2022 Raman spectra of fine-grained materials from first principles MN Popov, J Spitaler, VK Veerapandiyan, E Bousquet, J Hlinka, M Deluca
npj Computational Materials 6 (1), 1-7, 2020
21 2020 Ab initio study of Cu impurity diffusion in bulk TiNAS Bochkarev, MN Popov, VI Razumovskiy, J Spitaler, P Puschnig
Physical Review B 94 (10), 104303, 2016
21 2016 Atomistic origins of the differences in anisotropic fracture behaviour of LiTaO3 and LiNbO3 single crystals M Gruber, R Konetschnik, M Popov, J Spitaler, P Supancic, D Kiener, ...
Acta Materialia 150, 373-380, 2018
20 2018 Combined use of small-angle neutron scattering and atom probe tomography for the analysis of precipitates in a Fe-15 m% Co-25 m% Mo alloy E Eidenberger, E Stergar, H Leitner, P Staron, J Spitaler, ...
Applied Physics A 97 (2), 331-340, 2009
20 2009 Morphology of Fe2Al5 particles and the interface to WC coating in the context of hot-dip galvanizing: An ab initio study D Scheiber, W Essl, J Strutzenberger, F Goodwin, J Spitaler, G Reiss
Journal of Alloys and Compounds 824, 153854, 2020
19 2020 Optical properties, electron-phonon coupling, and Raman scattering of vanadium ladder compounds J Spitaler, EY Sherman, HG Evertz, C Ambrosch-Draxl
Physical Review-Section B-Condensed Matter 70 (12), 125107-125107, 2004
18 2004 Bonding and physical properties of the scheelite-type materials AgReO4 and NaReO4 J Spitaler, C Ambrosch-Draxl, E Nachbaur, F Belaj, H Gomm, F Netzer
Physical Review-Section B-Condensed Matter 67 (11), 115127-115127, 2003
17 2003 