Conference proceeding
The thermodynamic stability of three near-degenerate phases of platinum dioxide
Solid-State Chemistry of Inorganic Materials V, Vol.848, pp.363-368
MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS
01 Jan 2005
Abstract
The thermodynamic stability of the three nearly energy degenerate crystal structures of PtO2 is studied here with first-principles-based calculations of their free energies. For P = 0 the alpha-(CdI2) structure is the thermodynamically stable phase at low temperature, while the beta-(CaCl2) structure is stable at high pressure. The beta'-(rutile) structure represents an unstable fixed point on the potential energy surface, or is possibly just barely bound. These results reconcile seemingly contradictory findings and answer longstanding questions about PtO2.
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Details
- Title
- The thermodynamic stability of three near-degenerate phases of platinum dioxide
- Creators
- S P ZhuoK Sohlberg
- Contributors
- J Li (Editor)N E Brese (Editor)M G Kanatzidis (Editor)M Jansen (Editor)
- Publication Details
- Solid-State Chemistry of Inorganic Materials V, Vol.848, pp.363-368
- Series
- MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS
- Publisher
- MATERIALS RESEARCH SOCIETY
- Number of pages
- 6
- Resource Type
- Conference proceeding
- Language
- English
- Academic Unit
- Chemistry
- Identifiers
- 991019173775204721
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