Structural, electronic, optical and bonding properties of strontianite, SrCO3: First-principles calculations
Abstract
The first-principles calculations are performed within the density functional theory to investigate the crystal structure, energy band structure, density of states, optical properties, and bonding properties of strontianite. The optimized structure parameters and bonding results with the generalized gradient approximation (GGA) functional and the localized density approximation (LDA) functional are in good agreement with the earlier experimental data. The band structure, density of states and chemical bonding of strontianite have been calculated and analyzed. The indirect band gap of strontianite is estimated to be 4.45 eV (GGA) or 4.24 eV (LDA). The absorption, reflectivity, refractive index and extinction coefficient have been calculated using the imaginary part of the dielectric function. The calculated results of the optical properties show that strontianite has an optical anisotropy along [100] (or [010]) and [010] polarization directions of incoming light. Furthermore, the calculated results of the density of states and Mulliken population indicate that the interactions among atoms are both ionic and covalent bonding in strontianite.
- Publication:
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Journal of Physics and Chemistry of Solids
- Pub Date:
- November 2016
- DOI:
- 10.1016/j.jpcs.2016.06.009
- Bibcode:
- 2016JPCS...98...65H
- Keywords:
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- Inorganic compounds;
- ab initio calculations;
- Crystal structure;
- Electronic structure;
- Optical properties