First-principles study of the electronic, optical and bonding properties in dolomite

F.M. Hossain; B.Z. Dlugogorski; E.M. Kennedy; I.V. Belova; G.E. Murch

doi:10.1016/j.commatsci.2010.10.044

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First-principles study of the electronic, optical and bonding properties in dolomite

Journal article

Peer reviewed

First-principles study of the electronic, optical and bonding properties in dolomite

F.M. Hossain, B.Z. Dlugogorski, E.M. Kennedy, I.V. Belova and G.E. Murch

Computational Materials Science, Vol.50(3), pp.1037-1042

2011

DOI: https://doi.org/10.1016/j.commatsci.2010.10.044

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Abstract

The structural, electronic, optical properties and chemical bonding of dolomite CaMg(CO 3) 2 (rhombohedral calcite-type structure) are investigated using plane wave pseudopotential density-functional theory (DFT) method taking the local density approximation (LDA) and the generalized gradient approximation (GGA) as the exchange-correlation energy functional. The structural properties are consistent with the early experimental and theoretical results. The indirect electronic band gap is estimated to be ∼5.0 eV, which is less than the optical band gap measured from the fundamental absorption edge of ∼6.0 eV. The optical band gap is also consistent with the experimental band gap of similar calcite-type structure. A noticeable difference for the LDA and GGA derived transition peaks and a significant optical anisotropy are observed in the optical spectra. The analysis of electronic density of states, Mulliken charge and bonding population shows the coexistence of covalent and ionic bonding in the dolomite structure and the results are consistent with previous theoretical calculations.

Details

Title: First-principles study of the electronic, optical and bonding properties in dolomite
Authors/Creators: F.M. Hossain (Author/Creator) - University of Newcastle Australia
B.Z. Dlugogorski (Author/Creator) - University of Newcastle Australia
E.M. Kennedy (Author/Creator) - University of Newcastle Australia
I.V. Belova (Author/Creator) - University of Newcastle Australia
G.E. Murch (Author/Creator) - University of Newcastle Australia
Publication Details: Computational Materials Science, Vol.50(3), pp.1037-1042
Publisher: Elsevier
Identifiers: 991005542315507891
Copyright: © 2010 Elsevier B.V.
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration
Citation topics: 2 Chemistry; 2.15 Physical Chemistry; 2.15.123 Electronic Structures
Web Of Science research areas: Materials Science, Multidisciplinary
ESI research areas: Materials Science