All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability
10.1103/physrevb.67.224110 · 2003 · Physical review. B, Condensed matter
Artem R. Oganov; Peter I. Dorogokupets
12 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Periclase |
|
— | 77.629 ų Unit cell |
151.707 | 4.212 | third-order Birch-Murnaghan | — | Original | ||||
| Why this differs from similar rows: Table I, static GGA calculation using an effective core pseudopotential with large-core Mg; sibling rows use small-core Mg, PAW potentials, or a pressure-corrected fit. | ||||||||||||
| Periclase |
|
— | 76.595 ų Unit cell |
150.839 | 4.052 | third-order Birch-Murnaghan | — | Original | ||||
| Why this differs from similar rows: Table I, static GGA calculation using an ultrasoft effective core pseudopotential with small-core Mg; sibling rows use large-core Mg, PAW potentials, or a pressure-corrected fit. | ||||||||||||
| Periclase |
|
— | 76.049 ų Unit cell |
154.183 | 4.141 | third-order Birch-Murnaghan | — | Original | ||||
| Why this differs from similar rows: Table I, static GGA calculation using a projector augmented-wave (PAW) potential with large-core Mg; sibling rows use ECP potentials, small-core Mg, or a pressure-corrected fit. | ||||||||||||
| Periclase |
|
— | 76.947 ų Unit cell |
150.597 | 4.103 | third-order Birch-Murnaghan | — | Original | ||||
| Why this differs from similar rows: Table I, static GGA calculation using a projector augmented-wave (PAW) potential with small-core Mg; sibling rows use ECP potentials, large-core Mg, or a pressure-corrected fit. | ||||||||||||
| Periclase |
|
298 K | 74.712 ų Unit cell |
159.940 | 4.112 | third-order Birch-Murnaghan | — | Cited | ||||
| Periclase |
|
— | 73.425 ų Unit cell |
181.240 | 3.997 | third-order Birch-Murnaghan | — | Original | ||||
| Why this differs from similar rows: Table V, pressure-corrected static PAW-GGA EOS with a constant -7.736 GPa shift to match the experimental ambient volume; distinct from uncorrected Table I rows. | ||||||||||||
| Periclase |
|
— | 74.439 ų Unit cell |
173.480 | 4.014 | third-order Birch-Murnaghan | — | Original | ||||
| Periclase |
|
298 K | 74.67 ų Unit cell |
170.530 | 4.036 | third-order Birch-Murnaghan | — | Original | ||||
| Periclase |
|
1000 K | 76.549 ų Unit cell |
152.595 | 4.130 | third-order Birch-Murnaghan | — | Original | ||||
| Periclase |
|
2000 K | 79.915 ų Unit cell |
127.719 | 4.244 | third-order Birch-Murnaghan | — | Original | ||||
| Periclase |
|
3000 K | 83.772 ų Unit cell |
106.110 | 4.331 | third-order Birch-Murnaghan | — | Original | ||||
| Periclase |
|
4000 K | 88.006 ų Unit cell |
88.473 | 4.385 | third-order Birch-Murnaghan | — | Original | ||||