Lithium niobate -cut, -cut, and -cut surfaces from ab initio theory S Sanna, WG Schmidt
Physical Review B 81 (21), 214116, 2010
154 2010 Optically excited structural transition in atomic wires on surfaces at the quantum limit T Frigge, B Hafke, T Witte, B Krenzer, C Streubühr, AS Syed, VM Trontl, ...
Nature 544 (7649), 207-211, 2017
139 2017 Do we know the band gap of lithium niobate? C Thierfelder, S Sanna, A Schindlmayr, WG Schmidt
physica status solidi c 7 (2), 362-365, 2010
131 2010 Raman scattering efficiency in and crystals S Sanna, S Neufeld, M Rüsing, G Berth, A Zrenner, WG Schmidt
Physical Review B 91 (22), 224302, 2015
129 2015 Incoherent Electron− Phonon Scattering in Octanethiols A Pecchia, A Di Carlo, A Gagliardi, S Sanna, T Frauenheim, R Gutierrez
Nano letters 4 (11), 2109-2114, 2004
128 2004 LiNbO3 surfaces from a microscopic perspective S Sanna, WG Schmidt
Journal of Physics: Condensed Matter 29 (41), 413001, 2017
114 2017 Barium titanate ground-and excited-state properties from first-principles calculations S Sanna, C Thierfelder, S Wippermann, TP Sinha, WG Schmidt
Physical Review B 83 (5), 054112, 2011
113 2011 Atomistic picture of charge density wave formation at surfaces S Wall, B Krenzer, S Wippermann, S Sanna, F Klasing, ...
Physical review letters 109 (18), 186101, 2012
95 2012 Rare-earth defect pairs in GaN: calculations S Sanna, WG Schmidt, T Frauenheim, U Gerstmann
Physical Review B 80 (10), 104120, 2009
92 2009 Density-functional based tight-binding study of small gold clusters P Koskinen, H Häkkinen, G Seifert, S Sanna, T Frauenheim, M Moseler
New Journal of Physics 8 (1), 9, 2006
86 2006 Self-interaction and strong correlation in DFTB B Hourahine, S Sanna, B Aradi, C Köhler, T Niehaus, T Frauenheim
The Journal of Physical Chemistry A 111 (26), 5671-5677, 2007
70 2007 Defect complexes in congruent and their optical signatures Y Li, WG Schmidt, S Sanna
Physical Review B 91 (17), 174106, 2015
57 2015 Temperature Driven Phase Transition at the Antimonene/Bi2 Se3 van der Waals Heterostructure C Hogan, K Holtgrewe, F Ronci, S Colonna, S Sanna, P Moras, ...
ACS nano 13 (9), 10481-10489, 2019
55 2019 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effectsA Riefer, M Friedrich, S Sanna, U Gerstmann, A Schindlmayr, WG Schmidt
Physical Review B 93 (7), 075205, 2016
54 2016 Optical response of stoichiometric and congruent lithium niobate from first-principles calculations A Riefer, S Sanna, A Schindlmayr, WG Schmidt
Physical Review B 87 (19), 195208, 2013
52 2013 Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory M Friedrich, A Riefer, S Sanna, WG Schmidt, A Schindlmayr
Journal of Physics: Condensed Matter 27 (38), 385402, 2015
49 2015 Intrinsic point defects from hybrid density functional calculations Y Li, WG Schmidt, S Sanna
Physical Review B 89 (9), 094111, 2014
49 2014 Polaronic deformation at the impurity site in crystals A Sanson, A Zaltron, N Argiolas, C Sada, M Bazzan, WG Schmidt, ...
Physical Review B 91 (9), 094109, 2015
46 2015 Validity of the Slater-Janak transition-state model within the approach S Sanna, T Frauenheim, U Gerstmann
Physical Review B 78 (8), 085201, 2008
42 2008 Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model Y Li, S Sanna, WG Schmidt
The Journal of Chemical Physics 140 (23), 2014
41 2014