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Artikelaktionen

Veröffentlichungen

Publications in peer-reviewed journals


 

  1. M. J. Müller, F. Ziese, J. Belz, F. Hoppe, S. Gowrishankar, B. Bernhardt, S. Schwan, D. Mollenhauer, P. Schreiner, K. Volz, S. Sanna, and S. Chatterjee,
    «Octave-spanning emission across the visible spectrum from single crystalline 1,3,5,7-tetrakis-(p-methoxyphenyl)adamantane»,
    Opt. Mat. Express X, xxxx (2022).

  2. C. Dues, M. J. Müller, S. Chatterjee, C. Attaccalite, and S. Sanna,
    «Nonlinear optical response of ferroelectric oxides: First-principles calculations within the time and frequency domains»,
    Phys. Rev. Mat. 6, 065202 (2022).

  3. P. Yogi, J. Koch, S. Sanna, and H. Pfnür,
    «Electronic phase transitions in quasi-one-dimensional atomic chains: Au wires on Si(553)»,
    Phys. Rev. B 105, 235407 (2022).

  4. M. Denk, S. Chandola, E. Speiser, J. Plaickner, S. Sanna, P. Zeppenfeld, N. Esser,
    «Surface Resonant Raman Scattering from Cu(110)»,
    Phys. Rev. Lett. 128, 216101 (2022).

  5. J. Belz, J. Haust, M. Müller, K. Eberheim, S. Schwan, S. Gowrisankar, F. Hüppe, A. Beyer, P. R. Schreiner, D. Mollenhauer, S. Sanna, S. Chatterjee, and K. Volz,
    «Adamantanes as white-light emitters: Controlling arrangement and functionality by external Coulomb forces»,
    J. Phys. Chem C 126, 9843 (2022).

  6. S. Chandola, S. Sanna, C. Hogan, E. Speiser, J. Plaickner, N. Esser,
    «Adsorbate-induced modifications in the optical response of Si(553)-Au nanowires»,
    Phys. Stat. Sol. B Rapid Research Letters 162200002 (2022).

  7. K. Eberheim, C. Dues, C. Attaccalite, M. J. Müller, S. Schwan, D. Mollenhauer, S. Chatterjee, and S. Sanna,
    «Tetraphenyl Tetrel Molecules and Molecular Crystals: From Structural Properties to Nonlinear Optics»,
    J. Phys. Chem. C 126, 3713 (2022).

  8. C. Fink, F. Pfeiffer, K. Holtgrewe, and S. Sanna,
    «Au adsorption on stepped Si(hhk)-Au surfaces»,
    Surf. Sci. 718, 122010 (2021).

  9. C. Hogan, P. Lechifflart, S. Brozzesi, S. Voronovich-Solonevich, A. Melnikov, R. Flammini, S. Sanna, and K. Holtgrewe,
    «Theoretical study of stability, epitaxial formation, and phase transformations of two-dimensional pnictogen allotropes»,
    Phys. Rev. B 104, 245421 (2021).

  10. S. Sanna, J. Plaickner, K. Holtgrewe, V. M. Wettig, E. Speiser, S. Chandola and N. Esser,
    «Spectroscopic Analysis of Rare-Earth Silicide Structures on the Si(111) Surface»,
    Materials 14, 4104 (2021).

  11. S. Dehnen, P. R. Schreiner, S. Chatterjee, K. Volz, N. W. Rosemannn, W.-C. Pilgrim, D. Mollenhauer, and S. Sanna,
    «Amorphous Molecular Materials for Directed Supercontinuum Generation»,
    ChemPhotoChem 10.1002/cptc.202100130 (2021).

  12. K. Holtgrewe, C. Hogan, and S. Sanna,
    «Evolution of topological surface states following Sb layer adsorption on Bi2Se3»,
    Materials 14, 1763 (2021).

  13. J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna,
    «Surface localized phonon modes at the Si(553)-Au nanowire system»,
    Phys. Rev. B 103, 115441 (2021).

  14. Z. Mamiyev, C. Fink, K. Holtgrewe, H. Pfnür, and S. Sanna,
    «Enforced long-range order in 1D wires by coupling to higher dimensions»,
    Phys. Rev. Lett. 126, 106101 (2021).

  15. A. Krampf, M. Imlau, Y. Suhak, H. Fritze and S. Sanna,
    «Evaluation of similarities and differences of LiTaO3 and LiNbO3 based on high-T-conductivity, nonlinear optical fs-spectroscopy and ab initio modeling of polaronic structures»,
    New J. Phys. 23, 033016 (2021).

  16. K. Hanau, S. Schwan, M. R. Schäfer, M. J. Müller, C. Dues, N. Rinn, S. Sanna, S. Chatterjee, D. Mollenhauer, and S. Dehnen,
    «Towards Understanding the Reactivity and Optical Properties of Organosilicon Sulfide Clusters»,
    Angew. Chem. Int. Ed. 60, 1176 (2020), Cover picture article.

  17. S. Appelfeller, K. Holtgrewe, M. Franz, L. Freter, C. Hassenstein, H.-F. Jirschik, S. Sanna, and M. Däne,
    «Continuous crossover from two-dimensional to one-dimensional electronic properties for metallic silicide nanowires»,
    Phys. Rev. B 102, 115433 (2020).

  18. K. Holtgrewe, S. K. Mahatha, P. M. Sheverdyaeva, P. Moras, R. Flammini, S. Colonna, F. Ronci, M. Papagno, A. Barla, L. Petaccia, Z. S. Aliev, M. B. Babanly, E. V. Chulkov, S. Sanna, C. Hogan, and C. Carbone,
    «Topologization of β-antimonene on Bi2Se3 via proximity effects»,
    Sci. Rep. 10, 14619 (2020).

  19. C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, and W. G. Schmidt,
    «Vibration-driven self-doping of dangling-bond wires on Si(553)-Au surfaces»,
    Phys. Rev. Lett. 124, 146802 (2020).

  20. E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt and S. Sanna,
    «Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures»,
    Surf. Sci. Reports, 100480 (2019).

  21. Z. Mamiyev, S. Sanna, F. Ziese, Ch. Dues, Ch. Tegenkamp and H. Pfnür,
    «Plasmon Localization by H Induced Band Switching»,
    J. Phys. Chem. C 124, 958 (2019).

  22. C. Hogan, K. Holtgrewe, F. Ronci, S. Colonna, S. Sanna, P. Moras, P. M. Sheverdyaeva, S. Mahatha, M. Papagno, Z. S. Aliev, M. Babanly, E. V. Chulkov, C. Carbone and R. Flammini,
    «Temperature Driven Phase Transition at the Antimonene/Bi2Se3 van der Waals Heterostructure»,
    ACS Nano 13, 10481 (2019).

  23. B. Halbig, U. Bass, J. Geurts and S. Sanna,
    «Vibrational signatures of the structural phase transition of Sn/Ge(111) compared to Sn/Si(111)»,
    Phys. Rev. B 100, 035437 (2019).

  24. K. Holtgrewe, S. Appelfeller, M. Franz, M. Dähne and S. Sanna,
    «Structure and one-dimensional metallicity of rare-earth silicide nanowires on Si(001)»,
    Phys. Rev. B 99, 214104 (2019).

  25. F. Schmidt, A. Riefer, W. G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee and S. Sanna,
    «Quasiparticle and excitonic effects in the optical response of KNbO3»,
    Phys. Rev. Mat. 3, 054401 (2019).

  26. E. Dornsiepen, F. Dobener, N. Mengel, O. Lenchuk, C. Dues, S. Sanna, D. Mollenhauer, S. Chatterjee and S. Dehnen,
    «White-Light Generation Upon In-Situ Amorphization of Single Crystals of [{(Me3P)3AuSn}(PhSn)3S6] and [{(Et3P)3AgSn}(PhSn)3S6,
    Advanced Optical Materials, 1801793 (2019).

  27. C. Dues, W. G. Schmidt and S. Sanna,
    «Water Splitting Reaction at Polar Lithium Niobate Surfaces»,
    ACS Omega 4, 3850 (2019).

  28. Z. Mamiyev, S. Sanna, T. Lichtenstein, C. Tegenkamp and H. Pfnür,
    «Extrinsic doping on the atomic scale: Tuning metallicity in atomic Au chains»,
    Phys. Rev. B 98, 245414 (2018).

  29. S. Sanna, T. Lichtenstein, Z. Mamiyev, C. Tegenkamp and H. Pfnür,
    «How One-Dimensional are Atomic Gold Chains on a Substrate?»,
    J. Phys. Chem. C 122, 25580 (2018).

  30. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W. G. Schmidt, G. Berth, A. Zrenner and S. Sanna,
    «Imaging of 180° ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism»,
    Phys. Rev. Mat. 2, 103801 (2018).

  31. Z. Mamiyev, T. Lichtenstein, C. Tegenkamp, C. Braun, W.G. Schmidt, S. Sanna and H. Pfnür,
    «Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation»,
    Phys. Rev. Mat. 2, 066002 (2018).

  32. T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp and H. Pfnür,
    «Probing quasi-1D band structures by plasmon spectroscopy»,
    Phys. Rev. B 97, 165421 (2018).

  33. M. Friedrich, W.G. Schmidt, A. Schindlmayr and S. Sanna,
    «Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Mat. 1, 034401 (2017)]»,
    Phys. Rev. Mat. 2, 019902 (2018).

  34. B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, and N. Esser, M. Krenz, S. Neufeld, and W. G. Schmidt and S. Sanna,
    «Vibrational properties of the Au-(√3 × √3)/Si(111) surface reconstruction»,
    Phys. Rev. B 97, 035412 (2018).

  35. K. Seino, S. Sanna and W. G. Schmidt,
    «Temperature stabilizes rough Au/Ge(001) surface reconstructions»,
    Surf. Sci 667, 101 (2017), Cover picture article.

  36. C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna and W. G. Schmidt,
    «Si(775)-Au atomic chains: Geometry, optical properties and spin order»,
    Phys. Rev. Mat. 1, 055002 (2017).

  37. M. Friedrich, W.G. Schmidt, A. Schindlmayr and S. Sanna,
    «Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory»,
    Phys. Rev. Mat. 1, 054406 (2017).

  38. K. J. Spychala, G. Berth, A. Widhalm, M. Rüsing, L. Wang, S. Sanna and A. Zrenner,
    «Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3»,
    Optics Express 2521444 (2017).

  39. M. Friedrich, W.G. Schmidt, A. Schindlmayr and S. Sanna,
    «Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory»,
    Phys. Rev. Mat. 1, 034401 (2017).

  40. S. Sanna and W.G. Schmidt,
    «LiNbO3 surfaces from a microscopic perspective»,
    J. Phys.: Cond. Matt. 29, 413001 (2017),  Cover picture article.

  41. F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt and C. Tegenkamp,
    «Tuning the conductivity along atomic chains by selective chemisorption»,
    Phys. Rev. B 95, 125409 (2017).

  42. T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Miksic Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann and W. G. Schmidt,
    «Optically excited structural transition in atomic wires at surfaces at the quantum limit»,
    Nature 544, 207-211 (2017).

  43. F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, A. Schindlmayr and W.G. Schmidt,
    «Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory»,
    Adv. Mater. Sci. Eng. 2017, 3981317 (2017).

  44. M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, and N. Esser,
    «Vibration Eigenmodes of the Au-(5 X 2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations»,
    Phys. Rev. B 94, 235304 (2016).

  45. F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne and J. Wollschläger,
    «Strain induced quasi one-dimensional rare-earth silicide structures on Si(111)»,
    Phys. Rev. B 94, 205431 (2016).

  46. 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»,
    Phys. Rev. B 93, 195407 (2016).

  47. E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser and N. Esser,
    «Grand canonical Peierls transition in In/Si(111)»,
    Phys. Rev. B 93, 241407(R) (2016).

  48. 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»,
    J. Phys. Chem. B 120, 5572 (2016).

  49. 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»,
    Phys. Rev. B 93, 184305 (2016).

  50. 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).

  51. 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»,
    International Journal of Quantum Chemistry 116, 1160 (2016).

  52. 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).

  53. 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 (2015).

  54. 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).

  55. 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).

  56. Y. Li, W. G. Schmidt and S. Sanna,
    «Defect complexes in congruent LiNbO3 and their optical signatures»,
    Phys. Rev. B 91, 174106 (2015).

  57. S. Sanna, C. Dues and W. G. Schmidt,
    «Modeling atomic force microscopy at LiNbO3 surfaces from first-principles»,
    Comp. Mat. Sci. 103, 145 (2015).

  58. 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).

  59. 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).

  60. R. Hölscher, W. G. Schmidt and S. Sanna,
    «Modelling LiNbO3 surfaces at ambient conditions»,
    J. Phys. Chem. C 118, 10213 (2014).

  61. 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).

  62. 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).

  63. S. Sanna, S. Rode, S. Klassen, W.G. Schmidt and A. Kühnle,
    «Unraveling the LiNbO3 X-Cut Surface by Atomic Force Microscopy and Density Functional Theory»,
    Phys. Rev. B 89, 075403 (2014).

  64. Y. Li, W. G. Schmidt and S. Sanna,
    «Intrinsic LiNbO3 point defects from hybrid density-functional calculations»,
    Phys. Rev. B 89, 094111 (2014).

  65. S. Sanna, R. Hölscher, and W. G. Schmidt,
    «Temperature dependent LiNbO3(0001): surface reconstruction and surface charge»,
    Appl. Surf. Sci. 301, 70 (2014).

  66. A. Riefer, S. Sanna, and W. G. Schmidt,
    «LiNb1-xTaxO3 electronic structure and optical response from first principles»,
    Ferroelectrics 447, 78 (2013).

  67. 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).

  68. 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).

  69. 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).

  70. 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).

  71. 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).

  72. S. Sanna, R. Hölscher and W. G. Schmidt,
    «Polarization dependent water adsorption at the LiNbO3(0001)»,
    Phys. Rev. B 86, 205407 (2012).

  73. 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).

  74. 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).

  75. A. Riefer, S. Sanna, and W. G. Schmidt,
    «Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces»,
    Phys. Rev. B 86, 125410 (2012).

  76. 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.

  77. 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).

  78. 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).

  79. 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).

  80. 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).

  81. 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).

  82. 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).

  83. 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).

  84. 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).

  85. 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).

  86. 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).

  87. 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).

  88. Simone Sanna and Wolf Gero Schmidt,
    «GaN growth on LiNbO3 (0001) - a first-principles simulation»,
    Phys. Stat. Sol. C 7, 2272 (2010).

  89. Simone Sanna and Wolf Gero Schmidt,
    «GaN/LiNbO3 (0001) interface formation calculated from first-principles»,
    Appl. Surf. Sci. 256, 5740 (2010).

  90. 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).

  91. 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).

  92. S. Sanna, A. V. Gavrilenko and W. G. Schmidt,
    «Ab initio investigation of the LiNbO3 (0001) surface»,
    Phys. Stat. Sol. C 7, 145 (2010).

  93. 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).

  94. 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).

  95. 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).

  96. 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).

  97. 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).

  98. S. Sanna, B. Hourahine, Th. Gallauner and Th. Frauenheim,
    «An efficient LDA+U based tight binding approach»,
    J. Phys. Chem. A 111, 5671 (2007).

  99. 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).

  100. B. Hourahine, S. Sanna, B. Aradi, C. Köhler and Th. Frauenheim,
    «A theoretical study of erbium in GaN»,
    Phys. B 376, 512 (2006).

  101. 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).

  102. 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).

  103. 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).

  104. 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).

  105. 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).

  106. 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).

  107. S. Sanna and V. Fiorentini,
    «Lattice constant, effective mass, and gap recovery in hydrogenated GaAs1-xNx»,
    Phys. Rev. B 69, 125208 (2004).

  108. 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).




Other scientific publications


  1. S. Sanna,
    «Theoretische Festkörperspektroskopie»,
    Jahresbericht 2020-2021, Zentrum für Materialforschung, Justus-Liebig-Universität Gießen (2022).

  2. M. N. Pionteck, F. Bernhardt, J. Bilk, C. Dues, K. Eberheim, C. Fink, K. Holtgrewe, N. Jöckel, B. Muscutt, F. A. Pfeiffer, F. Ziese, and S. Sanna,
    «Dynamical properties of the Si(553)-Au nanowire system»,
    High Performance Computing in Science and Engineering '21, Springer International Publishing AG, xxx (2021).

  3. Y. Suhak, B. Jerliu, S. Ganschow, D. Roshchupkin, B. Red'kin, S. Sanna, and H. Fritze,
    «Electrical and Electromechanical Properties of Single Crystalline Li(Nb,Ta)O3 Solid Solutions for High-Temperature Actuator Applications»,
    Proceedings of the SMSI 2020 Conference - Sensor and Measurement Science International (2020).

  4. S. Sanna,
    «Theoretische Festkörperspektroskopie»,
    Jahresbericht 2018-2019, Zentrum für Materialforschung, Justus-Liebig-Universität Gießen (2020).

  5. K. Holtgrewe, F. Ziese, J. Bilk, M. N. Pionteck, K. Eberheim, F. Bernhardt, C. Dues, and S. Sanna,
    «Tuning the Conductivity of Metallic Nanowires by Hydrogen Adsorption»,
    High Performance Computing in Science and Engineering '20, Springer International Publishing AG, 133 (2020).

  6. S. Sanna,
    «Theoretische Festkörperspektroskopie»,
    Jahresbericht 2016-2017, Zentrum für Materialforschung, Justus-Liebig-Universität Gießen (2018).

  7. S. Sanna,
    «Modellierung der extremen Eigenschaften der Ferroelektrika»,
    Jahresbericht 2015-2016, Fakultät für Naturwissenschaften, Universität Paderborn (2017).

  8. S. Sanna, C. Dues, U. Gerstmann, E. Rauls, D. Nozaki, A. Riefer, M. Landmann, M. Rohrmüller, N.J. Vollmers, R. Hölscher, A. Lücke, C. Braun, S. Neufeld, K. Holtgrewe, and W.G. Schmidt,
    «Submonolayer Rare Earth Silicide Thin Films on the Si(111) Surface»,
    High Performance Computing in Science and Engineering '16, Springer International Publishing AG, 163 (2017).

  9. S. Sanna,
    «Neue Professorinnen und Professoren an der JLU»,
    Uniforum, Zeitung der Justus-Liebig-Universität Gießen, 2/2017, Gießen (2017).

  10. A. Lücke, U. Gerstmann, S. Sanna, M. Landmann, A. Riefer, M. Rohrmüller, N. G. Vollmers, M. Witte, E. Rauls, R. Höscher, C. Braun, S. Neufeld, C. Holtgrewe, and W. G. Schmidt,
    «Solving the Scattering Problem for the P3HT On-Chain Charge Transport»,
    High Performance Computing in Science and Engineering '15, Springer International Publishing Switzerland, 155 (2016).

  11. S. Sanna,
    «Bound electron polarons in lithium niobate»,
    IEEE Xplore Digital Library, Symposium on Piezoelectricity, Acoustic Waves, and Device Applications, 523 (2015).

  12. S. Sanna,
    «Die extremen Eigenschaften von Ferroelektrika für die Quantenkommunikation ausnutzen»,
    Paderborner Universitätszeitschrift, Sommersemester 2015, Paderborn (2015).

  13. S. Sanna, U. Gerstmann, E. Rauls, Y. Li, M. Landmann, A. Riefer, M. Rohrmüller, N. G. Vollmers, M. Witte, R. Höscher, A. Lücke, C. Braun, S. Neufeld, C. Holtgrewe, and W. G. Schmidt,
    «Surface Charge of Clean LiNbO3 Z-Cut Surfaces»,
    High Performance Computing in Science and Engineering '14, Springer International Publishing Switzerland, 163 (2015).

  14. S. Sanna,
    «Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen»,
    Jahresbericht 2013-2014, Fakultät für Naturwissenschaften, Universität Paderborn (2015).

  15. S. Sanna, A. Riefer, M. Rohrmüller, M. Landmann, E. Rauls, N. G. Vollmers, R. Höscher, M. Witte, Y. Li, U. Gerstmann, W. G. Schmidt,
    «Polarization Dependent Water Adsorption on the Lithium Niobate Z-Cut Surfaces»,
    High Performance Computing in Science and Engineering '13, Springer-Verlag, Berlin, 155 (2014).

  16. A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N. G. Vollmers, R. Höscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W. G. Schmidt,
    «Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel ab initio Calculations»,
    High Performance Computing in Science and Engineering '13, Springer-Verlag, Berlin, 93 (2014).

  17. A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, U. Gerstmann, W. G. Schmidt,
    «Electronic and Optical Excitations of Aminopyrimidine Molecules from Many-Body Perturbation Theory»,
    High Performance Computing in Science and Engineering '12, Springer-Verlag, Berlin, 17 (2013).

  18. U. Gerstmann, M. Rohrmüller, N.J. Vollmers, A. Konopka, S. Greulich-Weber, E. Rauls, M. Landmann, S. Sanna, A. Riefer, W. G. Schmidt,
    «Surface Magnetism: Relativistic Effects at Semiconductor Interfaces and Solar Cells»,
    High Performance Computing on Vector Systems '12, Springer Verlag, Berlin, 129 (2013).

  19. A. Riefer, S. Sanna and W. G. Schmidt,
    «Lithium niobate-tantalate mixed crystals electronic and optical properties calculated from first principles»,
    2012 International Symposium on Applications of Ferroelectrics (ISAF),
    European Conference on the Applications of Polar Dielectrics (ECAPD) and
    International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (PFM).

  20. S. Sanna, A. Riefer, S. Neufeld, G. Berth, A. Widhalm, A. Zrenner and W. G. Schmidt,
    «Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals»,
    2012 International Symposium on Applications of Ferroelectrics (ISAF),
    European Conference on the Applications of Polar Dielectrics (ECAPD) and
    International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (PFM).

  21. W. G. Schmidt, E. Rauls, U. Gerstmann, S. Sanna, M. Landmann, M. Rohrmüller, A. Riefer, S. Wippermann, S. Blankenburg,
    «Copper Substrate Catalyzes Tetraazaperopyrene Polymerization»,
    High Performance Computing in Science and Engineering '11, Springer-Verlag, Berlin, 47 (2012).

  22. S. Wippermann, M. Babilon, C. Thierfelder, S. Sanna, W. G. Schmidt,
    «Influence of Adatoms on the Quantum Conductance and Metal-Insulator Transition of Atomic-Scale Nanowires»,
    High Performance Computing on Vector Systems '11, Springer Verlag, Berlin, 159 (2012).

  23. W. G. Schmidt, E. Rauls, U. Gerstmann, S. Sanna, M. Landmann, M. Rohrmüller, A. Riefer, S. Wippermann,
    «Entropy and Metal-Insulator Transition in Atomic-Scale Wires: The Case of In-Si(111)(4x1)/(8x2)»,
    High Performance Computing in Science and Engineering '11, Springer-Verlag, Berlin, 131 (2012).

  24. A. Riefer, S. Sanna, A. V. Gavrilenko and W. G. Schmidt,
    «LiNbO3 linear and nonlinear optical response from first-principles calculations»,
    Applications of Ferroelectrics (ISAF/PFM),
    2011 International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (2011).

  25. S. Sanna and W. G. Schmidt,
    «Ferroelectric phase transition in LiNbO3: insights from molecular dynamics»,
    Applications of Ferroelectrics (ISAF/PFM),
    2011 International Symposium on Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (2001).

  26. W. G. Schmidt, S. Wippermann, E. Rauls, U. Gerstmann, S Sanna, C. Thierfelder, M. Landmann, L. S. dos Santos,
    «Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations»,
    High Performance Computing in Science and Engineering '10, Springer-Verlag, Berlin, 149 (2011).

  27. W. G. Schmidt S. Blankenburg, E. Rauls, S. Wippermann, U. Gerstmann, S. Sanna, C. Thierfelder, N. Koch, M. Landmann,
    «Understanding Long-range Indirect Interactions Between Surface Adsorbed Molecules»,
    High Performance Computing in Science and Engineering '09, Springer-Verlag, Berlin, 75 (2010).

  28. S. Wippermann, N. Koch, S. Blankenburg, U. Gerstmann, S. Sanna, E. Rauls, A. Hermann, W. G. Schmidt,
    «Understanding Electron Transport in Atomic Nanowires from Large-Scale Numerical Calculations»,
    High Performance Computing on Vector Systems '09, Springer-Verlag, Berlin, 233 (2010).

  29. S. Sanna,
    «Rare earth point defects in GaN»,
    Ph.D Thesis, Fakultät für Naturwissenschaften, Universität Paderborn (2007).

  30. S. Sanna,
    «Computational modeling of Rare Earth doped GaN»,
    PC2 Annual Report, pp91, Universität Paderborn (2005).

  31. S. Sanna,
    «Studio da principi primi della lega idrogenata GaAsN»,
    Diploma Thesis, Dipartimento di Fisica, Università degli Studi di Cagliari, Italy (2003).