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Structure and Energy

  • Energy density of crystals, surfaces, slabs, and molecules  can be calculated by using Density Functional Theory (DFT).
  • The absolute energies calculated by the DFT are arbitrary – The “zero” energy can be arbitrarily chosen.
  • The relative energies can give useful insight into structural stability (and several other phenomenon).
  • In the following example, the “zero” energy is set to be the energy of the tetragonal phase of SnTiO3 at zero strain.