cubic perovskite (SrSiO3), theoretical
SrSiO3
Birch-Murnaghan (order unspecified) · Original · 2013
V₀
49.97
ų
Unit cell
K₀
207.700
GPa
Isothermal
K′
4
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 49.97 | 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 |
|---|---|
| SrO | 1 |
| SiO2 | 1 |
Formula: SrSiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- cubic perovskite (Pm-3m)
- Method
- first-principles DFT / ab initiofirst-principles calculations (CASTEP, DFT-GGA/PBE, ultrasoft pseudopotentials)
- Sample
- DFT geometry optimizations, 0-40 GPa with 5 GPa interval
Source
- Paper
- Cubic perovskite polymorph of strontium metasilicate at high pressures
- Authors
- Wen Xiao; Daniel Q. Tan; Wenge Zhou; Jing Liu; Jiandong Xu
- DOI
- 10.2138/am.2013.4470
- Year
- 2013
- Journal
- American Mineralogist
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
A Birch-Murnaghan equation of state was fitted against the volume-pressure data of both polymorphs, resulting in a zero-presure bulk modulus of K0 = 207.7(4) GPa and unit-cell volume V0 = 49.97(1) Å3 for the cubic perovskite ... when K′0 is fixed at 4.
Additional notes
note
Theoretical zero-pressure volume is about 1.6% larger than experimental value; GGA underestimates binding energy