- Institut de Minéralogie et de Physique des Milieux Condensés
**Porteur de projet :**Matteo Calandra

We developed a first-principles theoretical approach to field-effect doping and the method was implemented in the QuantumEspresso package. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using density-functional theory. Up to now, this was computationally expensive and in some case even impossible. Thus, experimentalists were forced to use simplified screening models in order to determine the induced charge from Hall-effect measurements. Yet, it is unknown to what extend this simple models hold in nanolayers systems and what are the changes which are induced by the large local electric fields (in the order of 1 V/nm).

- Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration

T. Brumme, M. Calandra, and F. Mauri, Phys. Rev. B 89, 245406 (2014) - First-principle theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity

T. Brumme, M. Calandra, and F. Mauri, accepted for publication in PRB - Evidence for Flat bands near Fermi Level in Epitaxial rhombohedral Multilayer Graphene

D. Pierucci, H. Sediri, M. Hajlaoui, J.-C. Girard, T. Brumme, M. Calandra, E. Velez-Fort, G. Patriarche, M. G. Silly, G. Ferro, V. Soulière, M. Marangolo, F. Sirotti, F. Mauri and A. Ouerghi, accepted for publication in ACS Nano