Post-perovskite
FeSiO3
third-order Birch-Murnaghan · Original · 2005
Why this differs from similar rows?
LDA-functional value for ferromagnetic (FM) FeSiO3 post-perovskite; the GGA value for the same structure (V0=41.17, K0=244, K'=4.25) is given in the sibling row.
V₀
44.38
ų/f.u.
Formula unit
K₀
212
GPa
Isothermal
K′
4.280
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 44.38 | ų/f.u. | Formula unit | — |
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 |
|---|---|
| FeO | 1 |
| SiO2 | 1 |
Formula: FeSiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- post-perovskite (CaIrO3-type, Cmcm)
- Method
- first-principles DFT / ab initiofirst-principles static spin-polarized calculation (DFT-LDA)
- Sample
- ppv-FM (ferromagnetic)
Source
- Paper
- Effect of chemistry on the stability and elasticity of the perovskite and post‐…
- Authors
- Razvan Caracas; R. E. Cohen
- DOI
- 10.1029/2005gl023164
- Year
- 2005
- Journal
- Geophysical Research Letters
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 1, FeSiO3 ppv-FM: V0 = 44.38(41.17) Å^3/3 O atoms, K0 = 212(244) GPa, K' = 4.28(4.25); LDA value with GGA in parentheses. The EOS of the ferromagnetic (FM) and the antiferromagnetic (AFM) phases of FeSiO3 have similar parameters.
Additional notes
exchange correlation
LDA
magnetic state
ferromagnetic (FM)