Electronic spin state of ferric iron in Al-bearing perovskite in the lower mantle

Geophysical Research Letters

Volumn 32, Issue 17, 2005, Pages 1-4

  Li, Li ^a,b   Brodholt, John P ^a   Stackhouse, Stephen ^a   Weidner, Donald J ^a,b   Alfredsson, Maria ^a   Price, G David ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM COMPOUNDS; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; ENTHALPY; IRON; MATHEMATICAL MODELS; PEROVSKITE; SEISMOLOGY; SILICATE MINERALS; STRESSES; SUBSTITUTION REACTIONS;

ELECTRONIC SPIN STATE; FERRIC IRON; MANTLE; SPIN TRANSITION;

STRUCTURAL GEOLOGY;

IRON; LATTICE DYNAMICS; LOWER MANTLE; MANTLE CHEMISTRY; PRESSURE EFFECT;

EID: 27544435282     PISSN: 00948276     EISSN: None     Source Type: Journal    
DOI: 10.1029/2005GL023045     Document Type: Article

References (27)

1. Alfredsson, M., G. D. Price, C. R. A. Catlow, S. C. Parker, R. Orlando, and J. P. Brodholt (2004), Electronic structure of the antiferromagnetic B1-structured FeO, Phys. Rev. B, 70(1), 165, 111-116.
2. Badro, J., G. Fiquet, F. Guyot, J.-P. Rueff, V. V. Struzhkin, G. Vanko, and G. Monaco (2003), Iron partitioning in Earth's mantle; toward a deep lower mantle discontinuity, Science, 300, 789-791.
3. Badro, J., J.-P. Rueff, G. Vanko, G. Monaco, G. Fiquet, and F. ·Guyot (2004), Electronic transitions in perovskite: Possible nonconvecting layers in the lower mantle, Science, 305, 383-386.
4. Blöchl, P. E. (1994), Projector augmented-wave method, Phys. Rev. B, 50, 17,953-17,979.
5. Brodholt, J. P. (2000), Pressure-induced changes in the compression mechanism of aluminous perovskite in the Earth's mantle, Nature, 407, 620-622.
6. Burns, R. G. (1993), Mineralogical Applications of Crystal Field Theory, Cambridge Top. Mineral Phys. Chem., vol. 5, edited by A. Putnis and R. C. Lieberman, 551 pp., Cambridge Univ. Press, New York.
7. 3 perovskite at high pressure and temperature, Nature, 419, 824-826.
8. Cohen, R. E., I. I. Mazin, and D. G. Isaak (1997), Magnetic collapse in transition metal oxides at high pressure: Implications for the Earth, Science, 275, 654-657.
9. 2+ on the composition of the lower mantle, J. Geophys. Res., 78, 7005-7014.
10. Gillet, P., I. Daniel, F. Guyot, J. Matas, and J.-C. Chervin (1999), A thermodynamic model for MgSiO -perovskite derived from 3 pressure, temperature, and volume dependence of the Raman mode frequencies, Phys. Earth Planet. Inter., 117, 361-384.
11. 3: Single-crystal X-ray diffraction study, Am. Mineral., 72, 357-360.
12. 3 perovskite up to 120 GPa, Am. Mineral., 90, 199-205.
13. 3-perovskite at high pressure, Geophys. Res. Lett., 29(11), 1539, doi:10.1029/2002GL014683.
14. Kresse, G., and D. Joubert (1999), From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 59, 1758-1775.
15. Li, J., V. V. Struzhkin, H.-K. Mao, J. Shu, R. J. Hemley, Y. Fei, B. Mysen, P. Dera, V. Prakapenka, and G. Shen (2004), Electronic spin state of iron in lower mantle perovskite, Proc. Natl. Acad. Sci. U. S. A., 101(39), 14,027-14,030.
16. 4 fayalite: Comparison of LDA and GGA results, Phys. Rev. B, 67, doi:10.1103/PhysRevB.67.094106.
17. Mazin, I. I., and V. I. Anisimov (1997), Insulating gap in FeO: Correlations and covalency, Phys. Rev. B, 55, 12,822-12,825.
18. Meade, C. J. (1990), The strength of mantle silicates at high pressures and room temperature: Implications for the viscosity of the mantle, Nature, 348, 533-535.
19. 3 perovskite aggregates up to 32 GPa, Earth Planet. Sci. Lett., 209, 351-360.
20. Monkhorst, H. J. and J. D. Pack (1976), Special points for Brilloum-zone integration, Phys. Rev., B13, 5188-5192.
21. 3 perovskite at pressures and temperatures of the Earth's mantle, Nature, 411, 934-937.
22. Perdew, J. P., J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais (1992), Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B, 46, 6671-6687.
23. Perdew, J. P., J. A. Chevary, S. H. Vosko, K.A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais (1993), Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev B, 48, 4978.
24. Richmond, N. C., and J. P. Brodholt (1998), Calculated role of aluminum in the incorporation of ferric iron into magnesium silicate perovskite, Am. Mineral., 83, 947-951.
25. Rollmann, G., A. Rohrbach, P. Entel, and J. Hafner (2004), First-principles calculation of the structure and magnetic phases of hematite, Phys. Rev. B, 69, doi:10.1103/PhysRevB.69.165107.
26. 3 perovskite from 77 to 400 K, Phys. Chem. Miner., 16, 415-420.
27. 3 perovskite under high pressure conditions from first-principles calculations, Earth Planet. Sci. Lett., 206, 617-625.