Phonon dispersion throughout the iron spin crossover in ferropericlase
10.1103/physrevb.102.104112 · 2020 · Physical review. B./Physical review. B
Michel L. Marcondes; Fawei Zheng; Renata M. Wentzcovitch
8 EOS records from this paper
| Phase | Composition | Tref | V₀ | K₀ (GPa) | K′ | EOS model | Method note | Origin | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ferropericlase |
|
— | 74.19 ų Unit cell |
170.300 | 4.150 | third-order Birch-Murnaghan | high spin (HS) | Original | ||||||
| Ferropericlase |
|
— | 73.66 ų Unit cell |
172.100 | 4.150 | third-order Birch-Murnaghan | low spin (LS) | Original | ||||||
| Ferropericlase |
|
— | 74.38 ų Unit cell |
171 | 4.160 | third-order Birch-Murnaghan | high spin (HS) | Original | ||||||
| Why this differs from similar rows: Table I value for the high-spin (HS) state with iron ions modeled as 11th neighbors (11nn); sibling rows cover LS/MS spin states and the 2nn configuration. | ||||||||||||||
| Ferropericlase |
|
— | 73.32 ų Unit cell |
174.800 | 4.170 | third-order Birch-Murnaghan | low spin (LS) | Original | ||||||
| Why this differs from similar rows: Table I value for the low-spin (LS) state with iron ions modeled as 11th neighbors (11nn); sibling rows cover HS/MS spin states and the 2nn configuration. | ||||||||||||||
| Ferropericlase |
|
— | 73.86 ų Unit cell |
171.300 | 4.230 | third-order Birch-Murnaghan | mixed spin (MS: one HS… | Original | ||||||
| Why this differs from similar rows: Table I value for the mixed-spin (MS: one HS and one LS Fe) state with iron ions modeled as 11th neighbors (11nn); sibling rows cover HS/LS states and the 2nn configuration. | ||||||||||||||
| Ferropericlase |
|
— | 74.15 ų Unit cell |
172.600 | 4.050 | third-order Birch-Murnaghan | high spin (HS) | Original | ||||||
| Why this differs from similar rows: Table I value for the high-spin (HS) state with iron ions modeled as second neighbors (2nn), a different Fe configuration than the 11nn sibling rows. | ||||||||||||||
| Ferropericlase |
|
— | 73.34 ų Unit cell |
174.600 | 4.170 | third-order Birch-Murnaghan | low spin (LS) | Original | ||||||
| Why this differs from similar rows: Table I value for the low-spin (LS) state with iron ions modeled as second neighbors (2nn), a different Fe configuration than the 11nn sibling rows. | ||||||||||||||
| Ferropericlase |
|
— | 73.85 ų Unit cell |
173 | 4.160 | third-order Birch-Murnaghan | mixed spin (MS: one HS… | Original | ||||||
| Why this differs from similar rows: Table I value for the mixed-spin (MS: one HS and one LS Fe) state with iron ions modeled as second neighbors (2nn), a different Fe configuration than the 11nn sibling rows. | ||||||||||||||