Electronic, optical and bonding properties of MgCO3

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

doi:10.1016/j.ssc.2010.02.008

Back

Electronic, optical and bonding properties of MgCO3

Journal article

Peer reviewed

Electronic, optical and bonding properties of MgCO3

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

Solid State Communications, Vol.150(17-18), pp.848-851

2010

DOI: https://doi.org/10.1016/j.ssc.2010.02.008

Files and links (1)

url

Link to Published Version *Subscription may be requiredView

Abstract

The electronic, optical and bonding properties of MgCO3 (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.

Details

Title: Electronic, optical and bonding properties of MgCO3
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: Solid State Communications, Vol.150(17-18), pp.848-851
Publisher: Elsevier Ltd
Identifiers: 991005540778107891
Copyright: © 2010 Elsevier Ltd.
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

UN Sustainable Development Goals (SDGs)

This output has contributed to the advancement of the following goals:

Source: InCites

Metrics

74 Record Views

42 Times Cited - Web of Science

InCites Highlights

These are selected metrics from InCites Benchmarking & Analytics tool, related to this output

Citation topics: 2 Chemistry; 2.15 Physical Chemistry; 2.15.123 Electronic Structures
Web Of Science research areas: Physics, Condensed Matter
ESI research areas: Physics