Structural and ground-state electronic properties

Theory & Simulation Installation 3
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  • Ground-state electronic properties. Electron charge and spin density; Electronic band structure and molecular orbitals; Electronic density of states; Atom-projected density of states; Electron population analysis; Charge transfer and bonding charge analysis; Electron potentials and electron-level alignment, ...
  • Thermodynamical and thermomechanical properties. Equations of state; Linear and non-linear elastic constants (also T-dependent); Thermochemistry; Energies of formation (also as a function of T and P); Bonding strength; Defect energetics; Ab-initio surface thermodynamics; Driving forces for segregation, diffusion, clustering …
  • Structural optimization and prediction. Equilibrium atomic positions in stable and metastable system geometries. (i.e. surface/interface terminations, molecular adsorbtion sites on surfaces, local environment at crystal and surface defects, …), Exploration of morphological and compositional phase space (i.e. cluster composition/surface/interface reconstructions, molecular adsorption, …)
  • Structural stability, elastic and vibrational properties. Calculation of second and third derivatives of the total energy at arbitrary wavelengths, phonon dispersions; Electron–phonon and phonon–phonon interactions; Static response functions (dielectric tensors, Born effective charges). Thermal expansion coefficients and thermal conductivity.

Computational spectroscopy and microscopy

  • Infrared spectra (IR), Raman tensors
  • Nuclear magnetic resonance (NMR) and electronic paramagnetic resonance (EPR) parameters
  • Core-level x-ray photoemission spectra XPS, x-ray absorption spectra (XAS), and Electron Energy Loss Spectroscopy (EELS)
  • Scanning Tunneling Microscopy (STM) and Atomic Force Microscopy (AFM) images
          provided at NFFA-Europe laboratories by: