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.

J. Koskelo, Fugallo, G., Hakala, M., Gatti, M., Sottile, F., and Cudazzo, P., “Excitons in van der Waals materials: From monolayer to bulk hexagonal boron nitride”, Phys. Rev. B, vol. 95. American Physical Society, p. 035125, 2017.

F. Sottile, “Introduction to Green functions methods for valence spectroscopies”. Workshop on Common problems and solutions in core and valence theoretical spectroscopies, Paris (France), 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.

M. L. Trolle, Pedersen, T. G., and Veniard, V., “Model dielectric function for 2D semiconductors including substrate screening”, Scientific Reports, vol. 7. p. 39844 - , 2017.

M. Bertocchi, Degoli, E., Veniard, V., Luppi, E., and Ossicini, S., “Second Harmonic Generation in Silicon Based Heterostructures: The Role of Strain and Symmetry”, Nanoscience and Nanotechnology Letters, vol. 9. 2017.

W. Tarantino, Romaniello, P., Berger, J. A., and Reining, L., “Self-consistent Dyson equation and self-energy functionals: An analysis and illustration on the example of the Hubbard atom”, Phys. Rev. B, vol. 96. American Physical Society, p. 045124, 2017.

F. Sottile, “Spectroscopy beyond GW”. EUSpec meeting: Ab-initio correlated methods in spectroscopy, 2017.

F. Sottile, “Time Dependent Density Functional Theory”. NSF/CECAM school on Computational Material Science, Lausanne (Switzerland), 2017.

M. Tzavala, “Towards an improved description of spectroscopies for materials with localized electrons: Effective potentials and interactions”, Université Paris-Saclay, 2017.

F. Sottile, “Ab initio approaches to spectroscopies”. SOLEIL, Theory Days, Gif-sur-Yvette (France), 2016.

N. Tancogne-Dejean, Giorgetti, C., and Veniard, V., “Ab initio description of second-harmonic generation from crystal surfaces”, Phys. Rev. B, vol. 94. 2016.

A. A. Shukri, Bruneval, F., and Reining, L., “Ab initio electronic stopping power of protons in bulk materials”, PHYSICAL REVIEW B, vol. 93. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 035128, 2016.

S. Chauvin, “Cobaltates in the high-doping regime: Insights from first-principles calculations and extended dynamical mean-field theory”, Université Paris-Saclay, 2016.

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.

F. Sottile, “Exciton dispersion and beyond”. 26 Condensed Matter Division of the EPS, Groningen (Netherlands), 2016.

F. Da Pieve, “Fingerprints of entangled spin and orbital physics in itinerant ferromagnets via angle-resolved resonant photoemission”, Phys. Rev. B, vol. 93. American Physical Society, p. 035106, 2016.

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.

L. Reining, “Linear Response and More: the Bethe-Salpeter Equation”, in Quantum Materials: Experiments and Theory: Modeling and Simulation Vol. 6, E. Pavarini, Koch, E., van den Brink, J., and Sawatzky, G., Eds. Forschungszentrum Jülich, 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.