University of Luxembourg – Physics and Materials Science Dept: Nanomaterials

University of Luxembourg – Physics and Materials Science Dept: Nanomaterials

Core business

  • Theoretical/computational solid-state physics from first and second principles
  • Prediction and understanding of the optical and vibrational properties of novel materials from their atomic structure
  • Developing methods for the description of the interplay of electronic, optical, and vibrational properties

Products & services

  • Ab initio calculations using density functional theory for electronic and vibrational properties (e.g., structure optimization, electronic band structures, and phonon dispersions)
  • First-principles simulations of optical properties beyond density functional theory (e.g., absorption spectra with excitonic effects, IR spectra, and resonant Raman spectra)
  • Semi-empirical modeling of lattice dynamics (i.e., phonons)
  • Simulation of defects and impurities from first principles

Major Materials & Manufacturing projects

  • Participation in national, bilateral, and European research projects on advanced functional materials (in particular semiconductors, nanomaterials)
  • Theoretical screening of materials for infrared sensing
  • Theoretical characterization of impurities in solar cell materials
  • Theoretical modeling of the impact of lattice vibrations on optical properties of two-dimensional materials

Technical / technological capabilities

  • Ab initio calculations: electronic, vibrational, optical properties on density functional theory level and beyond
  • Semi-empirical methods: tight-binding methods for electronic structure, force constant methods for vibrational properties; effective Hamiltonian methods
  • Theoretical spectroscopy: calculation of optical absorption and photoluminescence spectra and resonant Raman intensities
  • Impurities and defects: calculation of their impact on electronic and vibrational properties and modeling of alloys
  • Method development: Many-body perturbation theory and Green’s function approaches
  • Materials: expertise in two-dimensional materials (graphene, boron nitride, transition metal dichalcogenides, etc.), novel materials for photovoltaic applications

Main customers / collaborations

Experimental materials science research groups in public and industrial research centers

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University of Luxembourg – Physics and Materials Science Dept: Nanomaterials


FSTM Dean: Jean-Marc Schlenker

Creation date




Organisation type

Public Research Organisation


Theoretical Solid-State Physics Group
University of Luxembourg (FSTM/DPhyMS)
162 A, avenue de la Faïencerie
L-1511 Luxembourg


Prof. Ludger Wirtz
Tel: +352 46 66 44 63 78

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