- S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller and M. Dähne,
«Rare-earth silicide thin films on the Si(111) surface»,
Submitted to Phys. Rev. B, (2016).
- E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser and N. Esser,
«Grand canonical Peierls transition in In/Si(111)»,
Submitted to Phys. Rev. Lett., (2016).
- A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann and W.G. Schmidt,
«Temperature Dependent Hole Mobility in Bulk P3HT Calculated from First Principles»,
Submitted to J. Phys. Chem. B, (2016).
- M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W. G. Schmidt, A. Zrenner, H. Yu, Y. Wang and H. Zhang,
«Vibrational properties of LiNb1-xTaxO3 mixed crystals»,
Submitted to Phys. Rev. B, (2016).
- I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt and C. Tegenkamp,
«Atomic size effects studied by transport in single silicide nanowires»,
Phys. Rev. B 93, 125412 (2016).
- P. Partovi-Azar, M. Berg, S. Sanna and Th. D. Kühne,
«Improved parameterization of the quantum harmonic oscillator model based on localized Wannier functions to describe van der Waals interactions in density functional theory»,
Accepted in International Journal of Quantum Chemistry xx, yyyy (2016).
- A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt,
«LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects»,
Phys. Rev. B 93, 075205 (2016).
- M. Friedrich, A. Schindlmayr, W. G. Schmidt and S. Sanna,
«LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles»,
Phys. Stat. Sol. B 253, 683 (2016).
- R. Hölscher, W. G. Schmidt and S. Sanna
«Modelling LiNbO3 surfaces at ambient conditions»,
J. Phys. Chem. C 118, 10213 (2014). - Y. Li, S. Sanna, and W. G. Schmidt,
«Modelling intrinsic defects in LiNbO3 within the Slater-Janak transition state model»,
J. Chem. Phys. 140, 234113 (2014). - S. Sanna, W.G. Schmidt and P. Thissen,
«Density-functional calculations for H2O@wollastonite(001): Formation of hydroxyl groups at calcium-silicate-hydrate (C-S-H)»,
J. Phys. Chem. C 118, 8007 (2014). - S. Sanna, S. Rode, S. Klassen, W.G. Schmidt and A. Kühnle,
«Unraveling the LiNbO3 X-Cut Surface by Atomic Force Microcospy and Density Functional Theory»,
Phys. Rev. B 89, 075403 (2014). - Y. Li, W. G. Schmidt and S. Sanna
«Intrinsic LiNbO3 point defects from hybrid density-functional calculations»,
Phys. Rev. B 89, 094111 (2014). - S. Sanna, R. Hölscher, and W. G. Schmidt,
«Temperature dependent LiNbO3(0001): surface reconstruction and surface charge»,
Appl. Surf. Sci. 301, 70 (2014).
- S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner and W. G. Schmidt
«Raman scattering efficiency in LiTaO3 and LiNbO3 crystals»,
Phys. Rev. B 91, 224302 (2015). - C. Braun, S. Sanna and W. G. Schmidt
«Liquid crystal (8CB) molecular adsorption on lithium niobate Z-cut surfaces»,
J. Phys. Chem. C 119, 9342 (2015). - Y. Li, W. G. Schmidt and S. Sanna,
«Defect complexes in congruent LiNbO3 and their optical signatures»,
Phys. Rev. B 91, 174106 (2015). - S. Sanna, C. Dues and W. G. Schmidt,
«Modeling atomic force microscopy at LiNbO3 surfaces from first-principles»,
Comp. Mat. Sci. 103, 145 (2015). - A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W. G. Schmidt and S. Sanna,
«Polaronic deformation at the Fe2+/3+ impurity site in Fe:LiNbO3 crystal »,
Phys. Rev. B 91, 094109 (2015). - M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt and A. Schindlmayr
«Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory»,
J. Phys.: Cond. Matt. 27, 385402 (2015).
- A. Riefer, S. Sanna, and W. G. Schmidt,
«LiNb1-xTaxO3 electronic structure and optical response from first principles»,
Ferroelectrics 447, 78 (2013). - T. Frigge, S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski, M. Kammler, W. G. Schmidt and M. Horn-von Hoegen,
«Replay on "Atomistic picture of charge density wave formation at surfaces"»,
Phys. Rev. Lett. 111, 149602 (2013). - S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt and A. Kühnle,
«Charge compensation by long period reconstruction in strongly polar lithium niobate surfaces»,
Phys. Rev. B 88, 115422 (2013). - A. Riefer, S. Sanna, A. Schindlmayr and W.G. Schmidt,
«Optical response of stoichiometric and congruent lithium niobate from first-principles calculations»,
Phys. Rev. B 87, 195208 (2013). - S. Sanna, A. Riefer, S. Neufeld, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner and W.G. Schmidt,
«Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals»,
Ferroelectrics 447, 63 (2013).
- A. Riefer, S. Sanna, A. V. Gavrilenko and W. G. Schmidt,
«Linear and nonlinear optical response of LiNbO3 calculated from first principles»,
IEEE Transactions on ultrasonics, ferroelectrics and frequency control 59, 1929 (2012). - S. Sanna, R. Hölscher and W. G. Schmidt,
«Polarization dependent water adsorption at the LiNbO3(0001)»,
Phys. Rev. B 86, 205407 (2012). - S. Wall, B. Krenzer, F. Klasing, A. Hanisch-Blicharski, M. Horn-von Hoegen, S. Wippermann, S. Sanna, W. G. Schmidt and M. Kammler,
«Atomistic picture of charge density wave formation at surfaces»,
Phys. Rev. Lett. 109, 186101 (2012). - S. Rode, R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, W.G. Schmidt and A. Kühnle,
«Atomic-resolution imaging of the polar (0001) surface of LiNbO3 in aqueous solution by frequency modulation atomic force microscopy»,
Phys. Rev. B 86, 075468 (2012). - A. Riefer, S. Sanna, and W. G. Schmidt,
«Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces»,
Phys. Rev. B 86, 125410 (2012). - R. Hölscher, S. Sanna and W. G. Schmidt,
«Adsorption of OH and H at the LiNbO3 surface»,
Phys. Stat. Sol. C 9, 1361 (2012), Cover picture article. - S. Sanna and W. G. Schmidt,
«Ferroelectric phase transition in LiNbO3: insights from molecular dynamics»,
IEEE Transactions on ultrasonics, ferroelectrics and frequency control 59, 1925 (2012).
- W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers and U. Gerstmann,
«In-Si(111) (4x1) / (8x2) nanowires: Electron transport, entropy and metal-insulator transition»,
Phys. Stat. Sol. B 249, 343-359 (2011). - W.G. Schmidt, M. Babilon, C. Thierfelder, S. Sanna and S. Wippermann,
«Influence of Na adsorption on the quantum conductance and metal-insulator transition of the In-Si(111)(4 x 1) / (8x2) nanowire array»,
Phys. Rev. B 84, 115416 (2011). - S. Sanna, U. Gerstmann and W.G. Schmidt,
«Theoretical investigation of Er-O co-doping in hexagonal GaN»,
MRS Proceedings, 1342: mrss11-1342-v05-03 (2011). - A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls, S. Sanna and W.G. Schmidt,
«Microscopic structure and energy transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors»,
Opt. Mat. 33, 1041 (2011). - S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner and W. G. Schmidt,
«Vibrational properties of the LiNbO3 z-surfaces»,
IEEE Transactions on ultrasonics, ferroelectrics and frequency control 58, 1751 (2011). - S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha and W. G. Schmidt,
«Ground- and excited-state properties of barium titanate from first-principles calculations»,
Phys. Rev. B 83, 054112 (2011).
- G. Berth, W. Hahn, V. Wiedemeier, A. Zrenner, S. Sanna and W. G. Schmidt,
«Imaging of the ferroelectric domain structures by confocal raman spectroscopy»,
Ferroelectrics 420, 44 (2010). - Simone Sanna and Wolf Gero Schmidt,
«Lithium niobate X-cut, Y-cut, and Z-cut surfaces from ab initio theory»,
Phys. Rev. B 81, 214116 (2010). - A. V. Krivosheeva, S. Sanna and W. G. Schmidt,
«First-principles investigation of CO adsorption on Pt/Ge(001)-(4x2)»,
Comp. Mat. Sci. 49, 895 (2010). - S. Sanna, G. Berth, W. Hahn, A. Widhalm, A. Zrenner and W. G. Schmidt,
«Localized phonon modes at LiNbO3(0001) surfaces»,
Ferroelectrics 419, 1 (2010). - Simone Sanna and Wolf Gero Schmidt,
«GaN growth on LiNbO3 (0001) - a first-principles simulation»,
Phys. Stat. Sol. C 7, 2272 (2010). - Simone Sanna and Wolf Gero Schmidt,
«GaN/LiNbO3 (0001) interface formation calculated from first-principles»,
Appl. Surf. Sci. 256, 5740 (2010). - A. Scholle, S. Greulich-Weber, D. J. As, Ch. Mietze, N. T. Son, U. Gerstmann, S. Sanna, E. Rauls and W. G. Schmidt,
«Magnetic Characterization of Conductance Electrons in GaN»,
Phys. Stat. Sol. B 247, 1728 (2010). - C. Thierfelder, S. Sanna, A. Schindlmayr and W. G. Schmidt,
«Do we know the band gap of lithium niobate?»,
Phys. Stat. Sol. C 7, 362 (2010). - S. Sanna, A. V. Gavrilenko and W. G. Schmidt,
« Ab initio investigation of the LiNbO3 (0001) surface»,
Phys. Stat. Sol. C 7, 145 (2010).
- S. Sanna, W. G. Schmidt, U. Gerstmann and Th. Frauenheim,
«Rare-earth defect pairs in GaN: LDA+U calculations»,
Phys. Rev. B 80, 104120 (2009).
- S. Sanna, B. Hourahine, U. Gerstmann and Th. Frauenheim,
«Theoretical study of rare earth point defects in GaN»,
Phys. Stat. Sol. C 5, 2358 (2008). - S. Sanna, U. Gerstmann and Th. Frauenheim,
«Validity of the Slater-Janak transition-state model within the LDA+U approach»,
Phys. Rev. B 78, 085201 (2008).
- B. Hourahine, S. Sanna, B. Aradi, C. Köhler, Th. Niehaus and Th. Frauenheim,
«Self-interaction and strong correlation in DFTB»,
J. Phys. Chem. A 111, 5665 (2007). - S. Sanna, B. Hourahine, U. Gerstmann and Th. Frauenheim,
«Efficient tight binding approach for the study of strongly correlated systems»,
Phys. Rev. B 76, 155128 (2007). - S. Sanna, B. Hourahine, Th. Gallauner and Th. Frauenheim,
«An efficient LDA+U based tight binding approach»,
J. Phys. Chem. A 111, 5671 (2007).
- U. Gerstmann, E. Rauls, S. Sanna, Th. Frauenheim and H. Overhof,
«Co-doping of Er-doped SiC with oxygen - a promising way towards 1540 nm emission at room temperature?»,
Mat. Sci. Forum 527, 655 (2006). - B. Hourahine, S. Sanna, B. Aradi, C. Köhler and Th. Frauenheim,
«A theoretical study of erbium in GaN»,
Phys. B 376, 512 (2006). - P. Koskinen, H. Häakkinen, G. Seifert, S. Sanna, Th. Frauenheim and M. Moseler,
«Density-functional based tight-binding study of small gold clusters»,
N. J. Phys. 8, 9 (2006).
- A. Bere, P. Ruterana, G. Nouet, A. T. Blumenau, S. Sanna, T. Frauenheim, J. Chen and J. Koulidiati,
«Density-functional tight-binding calculations of electronic states associated with grain boundaries in GaN»,
Phys. Rev. B 71, 125211 (2005). - G. Ciatto, F. d'Acapito, F. Boscherini, S. Sanna , V. Fiorentini, A. Polimeni, M. Capizzi, P. J. Klar, W. Stolz and S. Mobilio,
«Comparison between experimental and theoretical determination of the local structure of the GaAs1-xNx dilute nitride alloy»,
Phys. Rev. B 71, 115210 (2005).
- B. Szücs, Z. Hajnal, R. Scholz, S. Sanna and Th. Frauenheim,
«Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(100)»,
Appl. Surf. Sci. 234, 173 (2004). - A. Polimeni, G. Baldassarri, F. Masia, A. Frova, M. Capizzi, S. Sanna, V. Fiorentini, P. J. Klar and W. Stolz,
«Tuning of the electron effective mass and exciton wavefunction size in GaAs1-xNx»,
Physica E 21, 747 (2004). - A. Pecchia, A. Di Carlo, A. Gagliardi, S. Sanna, Th. Frauenheim and R. Gutierrez,
«Incoherent electron-phonon scattering in octanethiols»,
Nano Letters 4, 2109 (2004). - S. Sanna and V. Fiorentini,
«Lattice constant, effective mass, and gap recovery in hydrogenated GaAs1-xNx»,
Phys. Rev. B 69, 125208 (2004). - A. Polimeni, G. Baldassarri, F. Masia, A. Frova, M. Capizzi, S. Sanna, V. Fiorentini, P. J. Klar and W. Stolz,
«Tunable variation of the electron effective mass and exciton radius in hydrogenated GaAs1-xNx»,
Phys. Rev. B 69, 04120(R) (2004).