Theoretical Spectroscopy Group

V. Balédent, Cerqueira, T. T. F., Sarmiento-Pérez, R., Shukla, A., Bellin, C., Marsi, M., Itié, J. - P., Gatti, M., Marques, M. A. L., Botti, S., and Rueff, J. - P., “High-pressure phases of $\mathrmVO_2$ from the combination of Raman scattering and ab initio structural search”, Phys. Rev. B, vol. 97. 2018.

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.

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.

L. Fernandez Seivane, Barron, H., Botti, S., Marques, M., Rubio, A., and López-Lozano, X., “Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires”, Journal of Materials Research, vol. 28. 2013.

M. Amsler, Flores-Livas, J. A., Lehtovaara, L., Balima, F., Ghasemi, S. A., Machon, D., Pailhes, S., Willand, A., Caliste, D., Botti, S., Miguel, S. A., Goedecker, S., and Marques, M., “Crystal structure of cold compressed graphite”, Phys. Rev. Lett., vol. 108, 065501. 2012.

S. Botti and Vidal, J., “Electronic excitations in solar cells from GW approaches”, in Computational Approaches to Energy Materials, R. Catlow, A. Sokol and A. Walsh., Oxford: Wiley-Blackwell, 2012.

L. Gutay, Regesch, D., Larsen, J. K., Aida, Y., Depredurand, V., Redinger, A., Caneva, S., Schorr, S., Stephan, C., Vidal, J., Botti, S., and Siebentritt, S., “Feedback mechanism for the stability of the band gap of CuInSe2”, Phys. Rev. B, vol. 86, 045216. 2012.

J. A. Flores-Livas, Amsler, M., Lenosky, T. J., Lehtovaara, L., Botti, S., Marques, M., and Goedecker, S., “High-pressure structures of disilane and their superconducting properties”, Phys. Rev. Lett., vol. 108, 117004, 2012.

S. Botti, Flores-Livas, J. A., Amsler, M., Goedecker, S., and Marques, M., “Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications”, Phys. Rev. B (Rapid Comm.), vol. 86, 121204. 2012.

S. Botti and Gatti, M., “The microscopic description of a macroscopic experiment”, in Fundamentals of Time-Dependent Functional Theory, M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio., vol. 837, Berlin Heidelberg: Springer-Verlag, 2012.

M. Amsler, Flores-Livas, J. A., Huan, T. D., Botti, S., Marques, M., and Goedecker, S., “Novel Structural Motifs in Low Energy Phases of LiAlH4”, Phys. Rev. Lett., vol. 108, 205505. 2012.

D. Hapiuk, Marques, M., Melinon, P., Flores-Livas, J. A., Botti, S., and Masenelli, B., “p-doping in expanded phase of ZnO: An ab initio study”, Phys. Rev. Lett., vol. 108, 115903. 2012.

J. A. Flores-Livas, Lehtovaara, L., Amsler, M., Goedecker, S., Pailhes, S., Botti, S., Miguel, S. A., and Marques, M., “Raman activity of sp3 carbon allotropes under pressure: A density functional theory study”, Phys. Rev. B, vol. 85, 155428. 2012.

D. Kammerlander, Botti, S., Marques, M., Marini, A., and Attaccalite, C., “Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation”, Phys. Rev. B, vol. 86, 125203. 2012.

S. Botti, Kammerlander, D., and Marques, M., “Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods”, Appl. Phys. Lett., vol. 98, 241915. 2011.

M. Marques, Vidal, J., Oliveira, M. J. T., Reining, L., and Botti, S., “Density-based mixing parameter for hybrid functionals”, Phys. Rev. B, vol. 83. American Physical Society, p. 035119, 2011.

J. A. Flores-Livas, Debord, R., Botti, S., Miguel, S. A., Marques, M., and Pailhes, S., “Enhancing the superconducting transition temperature of BaSi2 by structural tuning”, Phys. Rev. Lett., vol. 106, 087002. 2011.

I. Aguilera, Vidal, J., Wahnón, P., Reining, L., and Botti, S., “First-principles study of the band structure and optical absorption of CuGaS2”, Phys. Rev. B, vol. 84, 085145. 2011.

M. J. T. Oliveira, Botti, S., and Marques, M., “Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations”, Phys. Chem. Chem. Phys., vol. 13, 15055. 2011.

J. A. Flores-Livas, Debord, R., Botti, S., Miguel, A. S., Pailhes, S., and Marques, M., “Superconductivity in Layered Binary Silicides: A density functional theory study”, Phys. Rev. B, vol. 84, 184503. 2011.

F. Trani, Vidal, J., Botti, S., and Marques, M., “Band structures of delafossite transparent conductive oxides from a self-consistent GW approach”, Phys. Rev. B, vol. 82, 085115. 2010.

J. Vidal, Trani, F., Bruneval, F., Marques, M., and Botti, S., “Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides”, Phys. Rev. Lett., vol. 104, 136401. 2010.

S. Botti, “Electronic excitations in complex systems: beyond density functional theory for real materials”. Université "Claude Bernard" Lyon 1 , Lyon, 2010.

J. G. Vilhena, Botti, S., and Marques, M., “Excitonic effects in the optical properties of CdSe nanowires”, Appl. Phys. Lett., vol. 96, 123106. 2010.

S. Botti, “Fullerene-like CdSe nanoparticles”, in Handbook of Nanophysics, Klaus D. Sattler Taylor&Francis Publisher, CRC Press., vol. 3 (Nanoparticles and Quantum Dots), 2010.