Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T

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

doi:10.1016/j.commatsci.2011.01.003

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Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T

Journal article

Peer reviewed

Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T

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

Computational Materials Science, Vol.50(5), pp.1725-1730

2011

DOI: https://doi.org/10.1016/j.commatsci.2011.01.003

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Abstract

The structural, electronic, optical, dielectric and bonding properties of lizardite-1T [Mg 3Si 2O 5(OH) 4] are investigated using plane wave pseudopotential density-functional theory (DFT) method taking the generalized gradient approximation (GGA) as the exchange-correlation energy functional. The structural properties are consistent with the earlier experimental and theoretical results. The direct electronic band gap at the Γ-point is estimated to be 3.34 eV, which is less than the optical band gap of ∼4.0 eV measured from the fundamental absorption edge. A remarkable optical anisotropy is observed in the optical spectra. The dielectric properties are consistent with previous theoretical calculations. Analysis of Mulliken charge and bonding population shows the coexistence of covalent and ionic bonding in the lizardite-1T and the results are also consistent with previous theoretical calculations and experimental results.

Details

Title: Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T
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(5), pp.1725-1730
Publisher: Elsevier
Identifiers: 991005543836707891
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