The crystalline structure of SrRuO3: Application of hybrid scheme to the density functionals revised for solids

  • Š. Masys
  • V. Jonauskas
Keywords: Perovskite crystals, density functional theory, crystalline structure


The crystalline structure of ground-state orthorhombic SrRuO3 is reproduced by applying the  hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solidstate calculations. The amount of Hartree–Fock (HF) exchange energy is varied in the range of 5–20% in order to systematically ascertain the optimum value of HF mixing which in turn ensures the best correspondence to the experimental measurements. Such investigation allows one to expand the set of tools that could be used for the efficient theoretical modelling of, for example, only recently stabilized phases of SrRuO3, helping to resolve issues emerging for the experimentalists.
Mathematical and Computational Physics