Electronic spin transitions in iron-bearing MgSiO3 perovskite

Earth and Planetary Science Letters

Volumn 253, Issue 1-2, 2007, Pages 282-290

  Stackhouse, Stephen ^a   Brodholt, John P ^a   Price, G David ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

ab initio; elastic properties; iron; lower mantle; perovskite; spin transitions

Indexed keywords

AB INITIO METHODS; ELECTRONIC SPIN TRANSITIONS; LOWER MANTLE; SPIN TRANSITION PRESSURES;

COMPOSITION; ELASTICITY; GEOCHEMISTRY; IRON ALLOYS; PHASE TRANSITIONS;

PEROVSKITE;

ELASTIC PROPERTY; IRON; LOWER MANTLE; PEROVSKITE;

EID: 33845562815     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2006.10.035     Document Type: Article

References (47)

1. Lee K.K.M., O'Neill B., Panero W.R., Shim S.-H., Benedetti L.R., and Jeanloz R. Equation of state of the high-pressure phases of a natural peridotite and implications for the Earth's lower mantle. Earth Planet. Sci. Lett. 223 (2004) 381-393
2. Murakami M., Hirose K., Kawamura K., Sata N., and Ohishi Y. Post-perovskite phase transition and mineral chemistry in the pyrolitic lowermost mante. Geophys. Res. Lett. 32 (2005) L03304
3. Garnero E.J., and Helmberger D.V. A very low basal layer underlying large-scale low-velocity anomalies in the lower mantle beneath the Pacific: evidence from core phases. Phys. Earth Planet. Inter. 91 (1995) 161-176
4. Dobson D.P., and Brodholt J.P. Subducted banded iron formations as a source of ultralow-velocity zones at the core-mantle boundary. Nature 434 (2005) 371-374
5. Rost S., Garnero E.J., Williams Q., and Manga M. Seismological constraints on a possible plume root at the core-mantle boundary. Nature 435 (2005) 666-669
6. Mao W.L., Mao H.-K., Sturhahn W., Zhao J., Prakapenka V.B., Meng Y., Shu J., Fei Y., and Hemley R.J. Iron-rich post-perovskite and the origin of ultralow-velocity zones. Science 312 (2006) 564-565
7. 3-perovskite at high pressures. Geophys. Res. Lett. 29 (2002) L014683
8. 3-perovskite at high pressure. Earth Planet. Sci. Lett. 240 (2005) 529-536
9. Lin J.-F., Struzhkin V.V., Jacobson S.D., Hu M.Y., Chow P., Kung J., Liu H., Mao H.-K., and Hemley R.J. Spin transition of iron in magnesiowüstite in the Earth's lower mantle. Nature 436 (2005) 377-380
10. Badro J., Rueff J.-P., Vankó G., Monaco G., Fiquet G., and Guyot F. Electronic transitions in perovskite: possible nonconvecting layers in the lower mantle. Science 305 (2004) 383-386
11. Li J., Struzhkin V.V., Mao H.-W., Shu J., Hemley R.J., Fei Y., Mysen B., Dera P., Prakapenka V., and Shen G. Electronic spin state of iron in lower mantle perovskite. Proc. Natl. Acad. Sci. 101 (2004) 14027-14030
12. Badro J., Fiquet G., Guyot F., Rueff J.-P., Struzhkin V.V., Vankó G., and Monaco G. Iron partitioning in Earth's mantle: toward a deep lower mantle discontinuity. Science 300 (2003) 789-791
13. Goncharov A.F., Struzhkin V.V., and Jacobson S.D. Reduced radiative conductivity of low-spin (Mg, Fe)O in the lower mantle. Science 312 (2006) 1205-1208
14. Sturhahn W., Jackson J.M., and Lin J.-F. The spin state of iron in minerals of Earth's lower mantle. Geophys. Res. Lett. 32 (2005) L12307
15. 3 perovskite up to 120 GPa. Am. Mineral. 90 (2005) 199-205
16. Zhang F., and Oganov A.R. Valence state and spin transitions of iron in Earth's mantle silicates. Earth Planet. Sci. Lett. 249 (2006) 436-443
17. Badro J., Fiquet G., and Guyot F. Thermochemical state of the lower mantle: new insights from mineral physics. In: van der Hilst R.D., Bass J.D., Matas J., and Trampert J. (Eds). Earth's Deep Mantle: Structure, Composition and Evolution. Geophysical Monograph vol. 160 (2005), American Geophysical Union, Washington D. C 241-260
18. 2+ present in Earth's mantle?. Earth Planet. Sci. Lett. 243 (2006) 44-52
19. Li L., Brodholt J.P., Stackhouse S., Weidner D., Alfredsson M., and Price G.D. Electronic spin state of ferric iron in al-nearing perovskite in the lower mantle. Geophys. Res. Lett. 32 (2005) L17307
20. Alfredsson M., Price G.D., Catlow C.R.A., Parker S.C., Orlando R., and Brodholt J.P. Electronic structure of the antiferromagnetic B1-structured FeO. Phys. Rev., B 70 (2004) 165111
21. 4 fayalite: comparison of LDA and GGA results. Phys. Rev., B 67 (2003) 094106
22. Anisimov V.I., Zaanen J., and Andersen O.K. Band theory of Mott insulators: Hubbard U instead of Stoner I. Phys. Rev., B 44 (1991) 943-954
23. Svane A., Temmerman W.M., Szotek Z., Lægsgaard J., and Winter H. Self-intercation-corrected local-spin-density calculations for rare earth metals. Int.J. Quantum. Chem. 77 (2000) 799-813
24. Isaak D.G., Cohen R.E., Mehl M.J., and Singh D.J. Phase stability of wüstite at high pressure from first-principles linearized augmented plane-wave calculations. Phys. Rev., B 47 (1993) 7720-7731
25. Svane A., and Gunnarsson O. Transition-metal oxides in the self-interaction-corrected density-functional formalism. Phys. Rev. Lett. 65 (1990) 1148-1151
26. Szotek Z., Temmerman W.M., and Winter H. Application of the self-interaction correction to transition-metal oxides. Phys. Rev., B 47 (1993) 4029-4032
27. Mazin I.I., and Anisimov V.I. Insulating gap in FeO: correlations and covalency. Phys. Rev., B 55 (1997) 12822-12825
28. Gramsch S.A., Cohen R.E., and Savrasov S.Y. Structure, metal-insulator transitions, and magnetic properties of FeO at high pressures. Am. Mineral. 88 (2003) 257-261
29. Cohen R.E., Mazin I.I., and Isaak D.G. Magnetic collapse in transition metal oxides at high pressure: implication for the Earth. Science 275 (1997) 654-657
30. 3 system and implications for the lowermost mantle. Geophys. Res. Lett. 32 (2005) L16310
31. Richmond N.C., and Brodholt J.P. Calculated role of aluminum in the incorporation of ferric iron into magnesium silicate perovskite. Am. Mineral. 83 (1998) 947-951
32. 3 perovskite structure: a single-crystal X-ray diffraction study. Phys. Earth Planet. Inter. 155 (2006) 96-103
33. Blöchl P.R. Projector augmented-wave method. Phys. Rev., B 50 (1994) 17953-17979
34. Kresse G., and Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev., B 59 (1999) 1758-1775
35. Kresse G., and Furthmüller J. Efficient interative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev., B 54 (1996) 11169-11186
36. Kresse G., and Furthmüller J. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6 (1996) 15-50
37. Wang Y., and Perdew J.P. Correlation hole of the spin-polarized electron-gas, with exact small-wave-vector and high density scaling. Phys. Rev., B 44 (1991) 13298-13307
38. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Atoms, molecules, solids, and surfaces - applications of the generalized gradient approximation for exchange and correlation. Phys. Rev., B 46 (1992) 6671-6687
39. Ceperley D.M., and Alder B.J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45 (1980) 566-569
40. Perdew J.P., and Zunger A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev., B 23 (1981) 5048-5079
41. Monkhorst H.J., and Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev., B 13 (1976) 5188-5192
42. Knittle E., and Jeanloz R. Synthesis and equation of state of (Mg, Fe)SiO3 perovskite to over 100 gigapascals. Science 235 (1987) 668-670
43. Stixrude L., Cohen R.E., and Singh D.J. Iron at high pressure: linearized-augmented-plane-wave computations in the generalized-gradient approximation. Phys. Rev., B 50 (1994) 6442-6445
44. 3 end-members of perovskite and post-perovskite phases. Geophys. Res. Lett. 33 (2006) L01304
45. Stackhouse S., Brodholt J.P., Dobson D.P., and Price G.D. Electronic spin transitions and the seismic properties of ferrous iron-bearing post-perovskite. Geophys. Res. Lett. 33 (2006) L12S03
46. McCammon C. Perovskite as a possible sink for ferric iron in the lower mantle. Nature 387 (1997) 694-696
47. 3. Geophys. Res. Lett. 32 (2005) L13305