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

Phys Chem Chem Phys. 2013 Oct 14;15(38):15943-8. doi: 10.1039/c3cp52741g. Epub 2013 Aug 16.

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.