Ground state structural, electronic, optical & magnetic properties

The high accuracy of the atomistic modelling is necessary to obtain reliable ground state structural and electronic properties, elastic and vibrational properties as well as composition characteristics, solubilities and energetical properties. Hence, using ab initio calculations a variety physical and chemical properties are elucidated:

• equation of states, chemical potential, heat of formation, cohesive energy, elastic properties.
• electronic band structure and density of states
• charge transfer and electron population analysis
• morphological and compositional phase diagrams
• diffusion barriers/transition states
• Electron–phonon and phonon–phonon interactions
• thermal conductivity and thermal expansion coefficients
• extended and point defects
• surface and interface reconstructions, adsorption sites on surfaces
• nanostructures, surface-nanostructure interaction, nanodots, nanowires
• Optical properties of molecular systems with time dependent DFT and photoinduced charge transfer phenomena.

In addition, ab initio methods using Gaussian or numerical basis sets to describe the Kohn-Sham wave functions of the valence electrons are implemented in atomistic configurations of few thousand of atoms.

Several methods for overcoming the Density Functional Theory (DFT) limitations are used; GW calculations, which go beyond DFT approximations, but also a number of approaches that stay within the territory of DFT, including screened exchange (sX-LDA), and the so-called exact-exchange approach, as well as the self-interaction corrections, DFT+U and the hybrid functionals.

Moreover, DFT based analysis is implemented on Electron Energy Loss Spectroscopy (EELS) and Scanning Tunneling Microscopy (STM) results.