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Issue 38, 2013
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Thermodynamic properties of the α-quartz-type and rutile-type GeO2 from first-principles calculations

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Abstract

Phonon density-of-states and related thermodynamic properties of the α-quartz-type and rutile-type germanium dioxide (GeO2) are investigated from density functional perturbation theory. The significant density-of-states at the low frequencies in the α-quartz-type GeO2 are at the origin of (i) its lower internal energy below 250 K, (ii) its smaller free energy, (iii) its higher entropy, (iv) its lower Debye temperature and (v) its larger positive linear thermal expansion, with respect to the rutile-type GeO2.

Graphical abstract: Thermodynamic properties of the α-quartz-type and rutile-type GeO2 from first-principles calculations

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Publication details

The article was received on 01 Jul 2013, accepted on 31 Jul 2013 and first published on 31 Jul 2013


Article type: Paper
DOI: 10.1039/C3CP52741G
Citation: Phys. Chem. Chem. Phys., 2013,15, 15943-15948
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    Thermodynamic properties of the α-quartz-type and rutile-type GeO2 from first-principles calculations

    P. Hermet, A. Lignie, G. Fraysse, P. Armand and Ph. Papet, Phys. Chem. Chem. Phys., 2013, 15, 15943
    DOI: 10.1039/C3CP52741G

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