Ferropericlase

(Mg0.9375Fe0.0625)O

third-order Birch-Murnaghan · Original · 2020

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.

V₀

73.85

Å³

Unit cell

K₀

173

GPa

Unknown

K′

4.160

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
73.85	Å³	Unit cell	—

Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ Å³/f.u. conversion is not applied automatically.

Composition

Oxide	Molar
MgO	0.9375
FeO	0.0625

Formula: (Mg0.9375Fe0.0625)O

Conditions & method

T_ref: —
P_ref: —
Structure: B1 rocksalt (Fm-3m)
Method: DFT+U / DFT+DMFT
static ab initio DFT LSDA+Usc calculation
Sample: 6Fp, 2nn Fe configuration, MS state (1HS and 1LS)

Source

Paper: Phonon dispersion throughout the iron spin crossover in ferropericlase
Authors: Michel L. Marcondes; Fawei Zheng; Renata M. Wentzcovitch
DOI: 10.1103/physrevb.102.104112
Year: 2020
Journal: Physical review. B./Physical review. B
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

TABLE I. Equation of state parameters obtained in static LSDA +Usc calculations in Fp. XFe 0.0625 (2nn), MS (1HS and 1LS): V0 (Å3) 73.85, K0 (GPa) 173.0, K0' 4.16.

Additional notes

conditions

static (0 K) calculation

spin state

mixed spin (MS: one HS and one LS iron)

iron configuration

iron ions as second neighbors (2nn)