Crystal structures and energetics

Crystal structure is key the data for the analysis and prediction of material properties. There are extensive databases of crystal structures of inorganic solids; however, sometimes these infomation can be incomplete or unreliable. First-principles calculations can be used to verify the reliability of the available crystallographic data and to recover missing data. Moreover, based on the determined crystal structures, calculations can estimate the energy ordering of different material phases. Kintech Lab can provide theoretical data on crystallographic structures and energetics of different phases.

  • crystal structure parameters
  • phase ordering
  • formation energies
  • mixing heat of solutions
  • stability with respect to ferroelectric distortions

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