Pressure correction in density-functional calculations
10.1103/physrevb.78.224103 · 2008 · Physical Review B
Shun Hang Lee; Jones T. K. Wan
2 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Periclase |
|
— | 3782.3 a.u.³ Unknown basis |
177.486 | 4.026 | third-order Birch-Murnaghan | — | Original | ||||
| Why this differs from similar rows: Car-Parrinello MD fit using LDA exchange-correlation functional; sibling row uses the GGA functional instead, giving a different V0/K0/K'. | ||||||||||||
| Periclase |
|
— | 4046.43 a.u.³ Unknown basis |
149.320 | 4.080 | third-order Birch-Murnaghan | — | Original | ||||
| Why this differs from similar rows: Car-Parrinello MD fit using GGA exchange-correlation functional; sibling row uses the LDA functional instead, giving a different V0/K0/K'. | ||||||||||||