Theoretical spectroscopy

We develop theoretical approaches designed to describe the interaction between electromagnetic radiations and condensed matter. This activity aims at providing understanding, methods and tools for exploiting the specificities of each technique and reach a quantitative description of the experimental measurements. Our expertise extends from core-level spectroscopies such as X-ray Absorption Spectroscopy, X-ray Magnetic Circular Dichroism, X-ray Raman Spectroscopy or Resonant Inelastic X-ray Scattering to vibrational spectroscopies like Infrared optical absorption or Raman scattering and, more recently, vibrational Electron Energy Loss Spectroscopy using either first-principle (Density Functional Theory) or local many-body (Ligand Field Multiplets) approaches.

Selected publications:

Aufort J., Ségalen L., Gervais C., Brouder C., Balan E. (2016) Modeling the attenuated total reflectance infrared (ATR-FTIR) spectrum of apatite. Physics and Chemistry of Minerals 43, 615-626

Radtke G., Taverna D., Lazzeri M., Balan E. (2017) First-principles vibrational electron energy loss spectroscopy of β-guanine. Physical Review Letters 119, 027402

S. F. Jafri, E. S. Koumousi, P. Sainctavit, A. Juhin, V. Schuler, O. Bunau, D. Mitcov, P. Dechambenoit, C. Mathoniere, R. Clérac, E. Otero, P. Ohresser, C. Cartier dit Moulin, and M.-A. Arrio. Large orbital magnetic moment measured in the [TpFeIII(CN)3]- precursor of photomagnetic molecular Prussian Blue Analogues. Inorganic chemistry, 55(14):6980–6987 (2016).

V. Vercamer, M. O. J. Y. Hunault, G. Lelong, M. W. Haverkort, G. Calas, Y. Arai, H. Hijiya, L. Paulatto, C. Brouder, M.-A. Arrio, and A. Juhin. Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals. Physical Review B, 94, 245115, (2016).

Researchers:

Marie-Anne Arrio, Etienne Balan, Christian Brouder, Delphine Cabaret, Guillaume Ferlat, Amélie Juhin, Michele Lazzeri, Guillaume Radtke