Periclase
MgO
third-order Birch-Murnaghan · Original · 2008
Why this differs from similar rows?
Car-Parrinello MD fit using LDA exchange-correlation functional; sibling row uses the GGA functional instead, giving a different V0/K0/K'.
V₀
3782.3
a.u.³
Unknown basis
K₀
177.486
GPa
Isothermal
K′
4.026
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 3782.3 | a.u.³ | Unknown basis | — |
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
- molecular dynamicsfirst-principles Car-Parrinello molecular dynamics (DFT, LDA)
- Sample
- 64-atom (32 MgO units) simulation supercell, LDA exchange-correlation
Source
- Paper
- Pressure correction in density-functional calculations
- Authors
- Shun Hang Lee; Jones T. K. Wan
- DOI
- 10.1103/physrevb.78.224103
- Year
- 2008
- Journal
- Physical Review B
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The results are fitted against the third-order Birch-Murnaghan EOS, with V0 = 3782.30 a_B^3, K0 = 177.486 GPa, and K0' = 4.026 for LDA ... Calculated equations of state for MgO by LDA (circle) and GGA (star) at 0 K.
Additional notes
note
V0 refers to the volume of a 64-atom (32 formula units) simulation supercell, not a conventional unit cell.
simulation details
CPMD with Nose thermostat; plane-wave cutoff 30 Ry, charge density cutoff 240 Ry; norm-conserving Mg PP with nonlinear core correction, ultrasoft O PP; fictitious electron mass 400 m_e; time step ~0.3 fs; runs > 4 ps per (V,T) point.