Modélisation théorique
Investigated materials:
- TCO
- Delafossites
- p/n type semi-conductors
- Photovoltaic materials
- Dyes
- Clusters
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
Tools:
- GGA (+U), Hybrid and Double Hybrid DFT calculations
- GW
- VASP
- Gaussian
- Software development (PyDEF)
Contact
Camille Latouche
Collaborations
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