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Gewählte Publikation:

Bouibes, A; Zaoui, A; Tunega, D.
(2013): Bonds, bands and elasticity of smithsonite rock
SOLID STATE COMMUN. 2013; 166: 76-82. FullText FullText_BOKU

The objective here is to spread out in detail the various fundamental state properties of smithsonite rock (ZnCO3) for which the most intrinsic quantities remain still unknown. First-principles electronic structure calculations based on the density functional theory with the pseudopotential method were performed using diverse functionals. A number of mechanical quantities were evaluated such as bulk modulus, elastic constants, Youngxxxs and shear moduli, and transversal and longitudinal sound velocities (V-s and V-p). Fitting the compression data of smithsonite to the third-order Birch-Murnaghan equation of state gives a bulk modulus of 124.17 GPa, which reflects an important rigidity compared to the other carbonates. The analysis of the band structure reveals a band-gap energy of 3.36 eV that is close enough to some semiconductors rather than insulators. Finally the chemical bonding was analyzed through the electronic charge density of the total contributions of the valence bands. A pronounced charge transfer was observed towards the carbonate ion, indicating thereby the ionic character of ZnCO3. (C) 2013 Elsevier Ltd. All rights reserved.
Autor/innen der BOKU Wien:
Tunega Daniel
BOKU Gendermonitor:

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