Periclase
MgO
third-order Birch-Murnaghan · Original · 2003
Why this differs from similar rows?
Table V, pressure-corrected static PAW-GGA EOS with a constant -7.736 GPa shift to match the experimental ambient volume; distinct from uncorrected Table I rows.
V₀
73.425
ų
Unit cell
K₀
181.240
GPa
Unknown
K′
3.997
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 73.425 | ų | Unit cell | — |
Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ ų/f.u. conversion is not applied automatically.
Composition
| Oxide | Molar |
|---|---|
| MgO | 1 |
Formula: MgO
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- first-principles DFT / ab initioDFT-GGA PAW static pressure with constant pressure correction of -7.736 GPa, BM3 fit
- Sample
- Table V row: Static (pressure-corrected GGA-PAW EOS)
Source
- Paper
- All-electron and pseudopotential study of MgO: Equation of state, anharmonicity…
- Authors
- Artem R. Oganov; Peter I. Dorogokupets
- DOI
- 10.1103/physrevb.67.224110
- Year
- 2003
- Journal
- Physical review. B, Condensed matter
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
TABLE V. Pressure-corrected EOS in the BM3 parametrization at several temperatures. Static | 73.425 | 181.240 | 3.997. 'a constant shift of the static pressure (for PAW calculations by -7.736 GPa to match the experimental unit cell volume at ambient conditions) corrects for the main part of this error.'
Additional notes
pressure correction
-7.736 GPa constant shift applied to PAW static pressure