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CaSiO3
Birch-Murnaghan (order unspecified) · Original · 1996
Why this differs from similar rows?
Thermally-corrected LAPW(9) fit with K0' fixed to 4 (constrained fit, denoted by asterisk in Table 2); sibling row fits the same data with K0' free (4.29).
V₀
45.55
ų
Unit cell
K₀
237.900
GPa
Isothermal
K′
4
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.55 | 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 |
|---|---|
| CaO | 1 |
| SiO2 | 1 |
Formula: CaSiO3
Conditions & method
- Tref
- 300 K
- Pref
- —
- Structure
- cubic perovskite (Pm-3m)
- Method
- first-principles DFT / ab initiofirst-principles LAPW (DFT-LDA) with 300 K thermal (vibrational) free energy correction via electron-gas VIB lattice dynamics
- Sample
- LAPW(9)* thermally corrected (300 K), constrained fit K0'=4, Table 2
Source
- Paper
- First‐principles calculation of the equation‐of‐state, stability, and polar opt…
- Authors
- A. V. G. Chizmeshya; George H. Wolf; Paul F. McMillan
- DOI
- 10.1029/96gl02624
- Year
- 1996
- Journal
- Geophysical Research Letters
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 2: Summary of thermally corrected (300 K) equation of state parameters. Results obtained from a constrained EoS fit with K0' = 4 are denoted by an asterisk. LAPW(9)*: E0 = -1192.54987 Hartree, V0 = 45.55 Å3, K0 = 237.9 GPa, K0' = 4.00.
Additional notes
E0 Hartree
-1192.54987
constrained fit
K0' fixed to 4