Theoretical Spectroscopy Group

H. Henck, Pierucci, D., Fugallo, G., Avila, J., Cassabois, G., Dappe, Y. J., Silly, M. G., Chen, C., Gil, B., Gatti, M., Sottile, F., Sirotti, F., Asensio, M. C., and Ouerghi, A., “Direct observation of the band structure in bulk hexagonal boron nitride”, Phys. Rev. B, vol. 95. American Physical Society, p. 085410, 2017.

C. Rödl, Ruotsalainen, K. O., Sottile, F., Honkanen, A. - P., Ablett, J. M., Rueff, J. - P., Sirotti, F., Verbeni, R., Al-Zein, A., Reining, L., and Huotari, S., “Low-energy electronic excitations and band-gap renormalization in CuO”, Phys. Rev. B, vol. 95. American Physical Society, p. 195142, 2017.

P. Cudazzo, Sponza, L., Giorgetti, C., Reining, L., Sottile, F., and Gatti, M., “Exciton Band Structure in Two-Dimensional Materials”, Phys. Rev. Lett., vol. 116. American Physical Society, p. 066803, 2016.

L. Hung, Guedj, C., Bernier, N., Blaise, P., Olevano, V., and Sottile, F., “Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory”, Phys. Rev. B, vol. 93. American Physical Society, p. 165105, 2016.

S. Rigamonti, Botti, S., Veniard, V., Draxl, C., Reining, L., and Sottile, F., “Rigamonti et al. Reply:”, Phys. Rev. Lett., vol. 117. American Physical Society, p. 159702, 2016.

J. S. Zhou, Kas, J. J., Sponza, L., Reshetnyak, I., Guzzo, M., Giorgetti, C., Gatti, M., Sottile, F., Rehr, J. J., and Reining, L., “Dynamical effects in electron spectroscopy”, The Journal of Chemical Physics, vol. 143. p. 184109, 2015.

M. Gatti, Sottile, F., and Reining, L., “Electron-hole interactions in correlated electron materials: Optical properties of vanadium dioxide from first principles”, Phys. Rev. B, vol. 91. American Physical Society, p. 195137, 2015.

S. Rigamonti, Botti, S., Veniard, V., Draxl, C., Reining, L., and Sottile, F., “Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme”, Phys. Rev. Lett., vol. 114. American Physical Society, p. 146402, 2015.

P. Cudazzo, Sottile, F., Rubio, A., and Gatti, M., “Exciton dispersion in molecular solids”, Journal of Physics: Condensed Matter, vol. 27. p. 113204, 2015.

G. Fugallo, Aramini, M., Koskelo, J., Watanabe, K., Taniguchi, T., Hakala, M., Huotari, S., Gatti, M., and Sottile, F., “Exciton energy-momentum map of hexagonal boron nitride”, Phys. Rev. B, vol. 92. American Physical Society, p. 165122, 2015.

C. Rödl, Sottile, F., and Reining, L., “Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A $GW$ study”, Phys. Rev. B, vol. 91. American Physical Society, p. 045102, 2015.

Z. -hui Yang, Sottile, F., and Ullrich, C. A., “Simple screened exact-exchange approach for excitonic properties in solids”, Phys. Rev. B, vol. 92. American Physical Society, p. 035202, 2015.

C. Guedj, Hung, L., Zobelli, A., Blaise, P., Sottile, F., and Olevano, V., “Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory”, Applied Physics Letters, vol. 105. p. 222904, 2014.

M. Guzzo, Kas, J. J., Sponza, L., Giorgetti, C., Sottile, F., Pierucci, D., Silly, M. G., Sirotti, F., Rehr, J. J., and Reining, L., “Multiple satellites in materials with complex plasmon spectra: From graphite to graphene”, Phys. Rev. B, vol. 89. p. 085425, 2014.

M. Gatti and Sottile, F., “Exciton dispersion from first principles”, Phys. Rev. B, vol. 88. American Physical Society, p. 155113, 2013.

P. Cudazzo, Gatti, M., Rubio, A., and Sottile, F., “Frenkel versus charge-transfer exciton dispersion in molecular crystals”, Phys. Rev. B, vol. 88. American Physical Society, p. 195152, 2013.

L. Sponza, Veniard, V., Sottile, F., Giorgetti, C., and Reining, L., “Role of localized electrons in electron-hole interaction: The case of SrTiO3”, Phys. Rev. B, vol. 87. American Physical Society, p. 235102, 2013.

J. A. Berger, Reining, L., and Sottile, F., “Efficient calculation of the polarizability: a simplified effective-energy technique”, The European Physical Journal B, vol. 85. Springer-Verlag, pp. 1-10, 2012.

J. A. Berger, Reining, L., and Sottile, F., “Efficient GW calculations for SnO2, ZnO, and rubrene: The effective-energy technique”, Phys. Rev. B, vol. 85. American Physical Society, p. 085126, 2012.

M. Guzzo, Kas, J. J., Sottile, F., Silly, M. G., Sirotti, F., Rehr, J. J., and Reining, L., “Plasmon satellites in valence-band photoemission spectroscopy”, The European Physical Journal B, vol. 85. Springer-Verlag, pp. 1-7, 2012.

M. Guzzo, Lani, G., Sottile, F., Romaniello, P., Gatti, M., Kas, J. J., Rehr, J. J., Silly, M. G., Sirotti, F., and Reining, L., “Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites”, Phys. Rev. Lett., vol. 107. American Physical Society, p. 166401, 2011.

J. A. Berger, Reining, L., and Sottile, F., “Ab initio calculations of electronic excitations: Collapsing spectral sums”, Phys. Rev. B, vol. 82. American Physical Society, p. 041103(R), 2010.

H. - C. Weissker, Serrano, J., Huotari, S., Luppi, E., Cazzaniga, M., Bruneval, F., Sottile, F., Monaco, G., Olevano, V., and Reining, L., “Dynamic structure factor and dielectric function of silicon for finite momentum transfer: Inelastic x-ray scattering experiments and ab initio calculations”, Phys. Rev. B, vol. 81. p. 085104, 2010.

M. Palummo, Hogan, C., Sottile, F., Bagala, P., and Rubio, A., “Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation”, The Journal of Chemical Physics, vol. 131. AIP, p. 084102, 2009.

A. Castro, Marques, M., Varsano, D., Sottile, F., and Rubio, A., “The challenge of predicting optical properties of biomolecules: what can we learn from time-dependent density-functional theory?”, Comptes Rendus de Physique, vol. 10. pp. 469-490, 2009.