Electronic, optical and bonding properties of CaCO₃ calcite

Title: Electronic, optical and bonding properties of CaCO₃ calcite
Creator: Hossain, Faruque M.; Murch, Graeme E.; Belova, Irina V.; Turner, Brett D.
Relation: Solid State Communications Vol. 149, Issue 29-30, p. 1201-1203
Publisher Link: http://dx.doi.org/10.1016/j.ssc.2009.04.026
Publisher: Elsevier
Resource Type: journal article
Date: 2009
Description: The electronic, optical and bonding properties of CaCO₃ (calcite) are investigated using first-principles calculations within density-functional theory. The indirect energy gap is estimated to be 5.07 eV and the direct allowed optical transitions along high symmetry directions in the Brillouin zone give the fundamental absorption edge (optical band gap) of ~6.0 eV, which shows that the optical band gap is higher than the indirect band gap (ᴦ → M) and shows consistency with the experiment. The results also reveal a significant optical anisotropy of the calcite structure. Mulliken population analyses show the bonding properties, which reveal the presence of concurrent ionic and covalent bonding in calcite.
Subject: inorganic compound; density functional theory; optical constants
Identifier: http://hdl.handle.net/1959.13/808673
Identifier: uon:7720
Identifier: ISSN:0038-1098
Language: eng
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