Electronic, optical and bonding properties of MgCO 3

Abstract

The electronic, optical and bonding properties of MgCO 3 (magnesite, rhombohedral calcite-type structure) are calculated using a first-principles density-functional theory (DFT) method considering the exchange-correlation function within the local density approximation (LDA) and the generalized gradient approximation (GGA). The indirect band gap of magnesite is estimated to be 5.0 eV, which is underestimated by ∼1.0 eV. The fundamental absorption edge, which indicates the exact optical transitions from occupied valence bands to the unoccupied conduction band, is estimated by calculating the photon energy dependent imaginary part of the dielectric function using scissors approximations (rigid shift of unoccupied bands). The optical properties show consistent results with the experimental calcite-type structure and also show a considerable optical anisotropy of the magnesite structure. The density of states and Mulliken population analyses reveal the bonding nature between the atoms.