Post-perovskite
FeSiO3
Vinet · Original · 2014
Why this differs from similar rows?
Table III value for PPv-II, a newly predicted Cmmm structure distinct from the base post-perovskite (PPv) phase in the sibling row.
V₀
45.45
ų/f.u.
Formula unit
K₀
195
GPa
Isothermal
K′
4.670
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.45 | 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
- other / unspecified
- 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-II 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-II 45.45(34.49) 195(580) 4.67(3.44)
Additional notes
V100 A3 per FeSiO3
34.49
K100 GPa
580
Kp100
3.44
note
New predicted phase (PPv-II, Cmmm) compared to the H-phase of (Mg,Fe)SiO3; static (T=0 K) DFT+U EOS fitted to E(V) at eight volumes (-10 to 150 GPa)