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Theoretical modeling

Camille Latouche (MC)

Investigated materials:
  • TCO
  • Delafossites
  • p/n type semi-conductors
  • Photovoltaic materials
  • Dyes
  • Clusters
 01  03  02
Targeted properties:
  • Modeling optical (absorption, emission)
  • Vibrational (IR, RAMAN, anharmonic)
  • Vibronic coupling
  • Refracting indices
  • Modeling defects and their impact on the opto-electronic properties (defect formation energy, DOS)
  • NMR
  • Relationship material-properties
  • GGA (+U), Hybrid and Double Hybrid DFT calculations
  • GW
  • VASP
  • Gaussian
  • Software development (PyDEF)

J.-Y. Saillard, A. Boucekkine, X. Rocquefelte, UR-1, Rennes, France
M. Whangbo, Department of Chemistry, North Carolina State University, Raleigh (USA)
V. Barone, SNS Pisa, Italy


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