Calculation of electronic structure and vibrational properties of dolomite

Description

The archive is organized to supply all the necessary files that were employed for the study entitled “Density Functional Theory approaches for the investigation of the structural, vibrational and electronic properties of bulk dolomite, CaMg(CO3)2”. For the different computational setups discussed in the paper, the following files are provided: • Crystallographic Information Files (.cif): The fully relaxed, optimized unit cell structures of dolomite. These can be imported into standard visualization software (e.g., VESTA) or used as starting geometries for further simulations. • Output files (.out): These files include also the atomic coordinates, the all-electron basis sets applied to Ca, Mg, C, and O, the selected DFT functional, and the specific keywords required to compute the vibrational frequencies and the electronic properties. Software required: • CRYSTAL code (to run inputs) • Visualization software (e.g., VESTA) to render .cif files

Institutions

• University of Bologna

  Emilia-Romagna, Bologna

Categories

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