Post-perovskite
FeSiO3
Vinet · Original · 2014
Why this differs from similar rows?
Table III value for the PPv (base post-perovskite) structure; sibling row is for a distinct newly predicted phase, PPv-II (Cmmm), at the same nominal composition.
V₀
44.9
ų/f.u.
Formula unit
K₀
189
GPa
Isothermal
K′
4.730
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 44.9 | 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
- DFT+U / DFT+DMFTDFT GGA(PBE)+U static total energy calculations (PAW, Quantum Espresso, U=6.0, high-spin antiferromagnetic)
- Sample
- Table III, PPv row (DFT+U static calculation)
Source
- Paper
- Prediction of a potential high-pressure structure ofFeSiO3
- Authors
- R. E. Cohen; Yangzheng Lin
- DOI
- 10.1103/physrevb.90.140102
- Year
- 2014
- Journal
- Physical Review B
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
TABLE III: Parameters of the Vinet equation of state fitted to the GGA+U static total energy ... PPv 44.90(33.98) 189(579) 4.73(3.47)
Additional notes
V100 A3 per FeSiO3
33.98
K100 GPa
579
Kp100
3.47
note
Static (T=0 K) DFT+U EOS; parameters fitted to E(V) data at eight volumes corresponding to pressures -10 to 150 GPa