Thermodynamic properties of the α-quartz-type and rutile-type GeO2 from first-principles calculations
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 lo...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2013-10, Vol.15 (38), p.15943-15948 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | HERMET, P LIGNIE, A FRAYSSE, G ARMAND, P PAPET, Ph |
| description | 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. |
| doi_str_mv | 10.1039/c3cp52741g |
| format | Article |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Chemical Physics Chemical Sciences Chemistry Condensed Matter Exact sciences and technology General and physical chemistry Materials Science or physical chemistry Physics Theoretical and |
| title | Thermodynamic properties of the α-quartz-type and rutile-type GeO2 from first-principles calculations |
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