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MATériaux, InterfaceS, Surfaces, Environnement

Theoretical modeling of electrochemically-doped superconducting nanolayers (post-doc)

Axe 4 - Dimensionnalité et confinement

Projet de post-doctorat de Thomas Brumme

Mené du 1er juin 2013 au 31 mai 2014.

Laboratoires co-porteurs


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).

Publications liées au projet

  • Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration
    DOI : 10.1103/PhysRevB.89.245406
  • Evidence for Flat bands near Fermi Level in Epitaxial rhombohedral Multilayer Graphene
    DOI: 10.1021/acsnano.5b01239  
  • First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
    DOI : 10.1103/PhysRevB.91.155436

Quelques communications

Thommas Brumme a donné  communication à l'étranger dont la principale en 2016 au cours de l'American Physical Society March Meeting 2016, à Baltimore, USA.


Traductions :

    MATISSE en chiffres

    • 4 disciplines : Chimie, Physique, Sciences de la Terre, Patrimoine
    • 400 permanents



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