Structural, electronic, and optical properties of CaCO3 aragonite

Density functional theory ab initio calculations of the structural parameters, electronic structure, carriers effective masses, and optical absorption of the CaCO3 aragonite polymorph were performed within the local density and generalized gradient approximations, local density approximation (LDA) and generalized gradient approximation (GGA) respectively. A good agreement between the calculated lattice parameters and experimental results was obtained. Both the LDA and GGA results for CaCO3 aragonite exhibit very close indirect and direct energy gaps, and the computed effective masses are heavy and anisotropic. Two optical absorption regimes related to distinct electronic transitions are predicted by the calculations.