Structural and ground-state electronic properties

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, ...
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).
Computational spectroscopy and microscopy.
- 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
- Bandstructure for comparison with ARPES

Available instruments

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Milano

Milano