Equation of state, elastic properties, and stability of CaSiO3 perovskite: First principles (periodic Hartree‐Fock) results
10.1029/93jb02175 · 1993 · Journal of Geophysical Research Atmospheres
David Μ. Sherman
4 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Davemaoite |
|
— | 44.96 ų/f.u. Formula unit |
301 | 4 | third-order Birch-Murnaghan | — | Original | ||||||
| Why this differs from similar rows: Uses the more complete extended basis set B (8-31G* Si, 8-51G O) in the periodic Hartree-Fock fit; sibling row uses a smaller basis set described as inadequate. | ||||||||||||||
| Davemaoite |
|
— | 44.87 ų Unit cell |
290 | 5.600 | finite strain (unspecified form) | — | Original | ||||||
| Davemaoite |
|
— | 43.96 ų Unit cell |
412 | — | third-order Birch-Murnaghan | — | Original | ||||||
| Why this differs from similar rows: Uses smaller basis set A (6-21G), explicitly described by authors as inadequate/unreliable, giving K0 45% too high and V0 about 4% too low vs the basis-B result. | ||||||||||||||
| Davemaoite |
|
— | — | 281 | 4 | third-order Birch-Murnaghan | — | Cited | ||||||