Theoretical Spectroscopy Group

S. M. Anderson, Tancogne-Dejean, N., Mendoza, B. S., and Veniard, V., “Improved ab initio calculation of surface second-harmonic generation from Si(111)($1\ifmmode\times\else×\fi1$):H”, Phys. Rev. B, vol. 93. p. 235304, 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.

P. Cudazzo, Müller, E., Habenicht, C., Gatti, M., Berger, H., Knupfer, M., Rubio, A., and Huotari, S., “Negative plasmon dispersion in 2 H -NbS 2 beyond the charge-density-wave interpretation”, New Journal of Physics, vol. 18. 2016.

S. Di Sabatino, Berger, J. A., Reining, L., and Romaniello, P., “Photoemission spectra from reduced density matrices: The band gap in strongly correlated systems”, Phys. Rev. B, vol. 94. American Physical Society, p. 155141, 2016.

V. G. Sala, Dal Conte, S., Miller, T. A., Viola, D., Luppi, E., Veniard, V., Cerullo, G., and Wall, S., “Resonant optical control of the structural distortions that drive ultrafast demagnetization in Cr_2O_3”, Phys. Rev. B, vol. 94. p. 014430, 2016.

E. Luppi and Veniard, V., “A review of recent theoretical studies in nonlinear crystals: towards the design of new materials”, Semiconductor Science and Technology, vol. 31. p. 123002, 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.

F. Pressacco, Uhlίř, V., Gatti, M., Bendounan, A., Fullerton, E. E., and Sirotti, F., “Stable room-temperature ferromagnetic phase at the FeRh(100) surface”, Scientific Reports, vol. 6. The Author(s), p. 22383 - , 2016.

A. Stan, “On the unphysical solutions of the Kadanoff-Baym equations in linear response: Correlation-induced homogeneous density-distribution and attractors”, Phys. Rev. B, vol. 93. American Physical Society, p. 041103, 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, Panaccione, G., and Reining, L., “Effects of Low-Energy Excitations on Spectral Properties at Higher Binding Energy: The Metal-Insulator Transition of ${\mathrm{VO}}_{2}$”, Phys. Rev. Lett., vol. 114. American Physical Society, p. 116402, 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.

A. Nicolaou, Gatti, M., Magnano, E., Le Fèvre, P., Bondino, F., Bertran, F., Tejeda, A., Sauvage-Simkin, M., Vlad, A., Garreau, Y., Coati, A., Guérin, N., Parmigiani, F., and Taleb-Ibrahimi, A., “Fermi surface symmetry and evolution of the electronic structure across the paramagnetic-helimagnetic transition in MnSi/Si(111)”, Phys. Rev. B, vol. 92. American Physical Society, p. 081110, 2015.

N. Tancogne-Dejean, Giorgetti, C., and Veniard, V., “Optical properties of surfaces with supercell ab initio calculations: Local-field effects”, Phys. Rev. B, vol. 92. 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. 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.

E. Luppi, Degoli, E., Bertocchi, M., Ossicini, S., and Veniard, V., “Strain-designed strategy to induce and enhance second-harmonic generation in centrosymmetric and noncentrosymmetric materials”, Phys. Rev. B, vol. 11. 2015.

S. M. Anderson, Tancogne-Dejean, N., Mendoza, B. S., and Veniard, V., “Theory of surface second-harmonic generation for semiconductors including effects of nonlocal operators”, PHYSICAL REVIEW B, vol. 91. 2015.

A. Stan, Romaniello, P., Rigamonti, S., Reining, L., and Berger, J. A., “Unphysical and physical solutions in many-body theories: from weak to strong correlation”, New Journal of Physics, vol. 17. p. 093045, 2015.

C. Rödl, Sander, T., Bechstedt, F., Vidal, J., Olsson, P., Laribi, S., and Guillemoles, J. - F., “Wurtzite silicon as a potential absorber in photovoltaics: Tailoring the optical absorption by applying strain”, Phys. Rev. B, vol. 92. American Physical Society, p. 045207, 2015.

J. J. Kas, Rehr, J. J., and Reining, L., “Cumulant expansion of the retarded one-electron Green function”, Phys. Rev. B, vol. 90. American Physical Society, p. 085112, 2014.

M. Bertocchi, Luppi, E., Degoli, E., Veniard, V., and Ossicini, S., “Defects and strain enhancements of second-harmonic generation in Si/Ge superlattices”, The Journal of Chemical Physics, vol. 140. p. -, 2014.