Local structure and electronic-spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle

Physics of the Earth and Planetary Interiors

Volumn 166, Issue 1-2, 2008, Pages 77-82

  Fang, Changming ^a   Ahuja, Rajeev ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Ab initio method; Electronic and spin transitions; Iron bearing; MgSiO3 perovskite and post perovskite; Phase transition

Indexed keywords

ELECTRONIC STRUCTURE; GEOCHEMISTRY; MINERALOGY; PEROVSKITE; PHASE TRANSITIONS; PRESSURE;

MANTLE; SPIN TRANSITION; TRANSITION PRESSURE;

TECTONICS;

CRYSTAL STRUCTURE; ELECTRON SPIN RESONANCE; HIGH PRESSURE; LATTICE DYNAMICS; LOWER MANTLE; PEROVSKITE; PHASE TRANSITION; POLARIZATION;

EID: 39049142493     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2007.11.004     Document Type: Article

References (45)

1. Badro J., Rueff J.-P., Vanó G., Monaco G., Figuet G., and Guyot F. Electronic transitions in perovskite: possible nonconvecting layers in the lower mantle. Science 305 (2004) 383-386
2. Blo{combining double acute accent}chl P.E. Projector augmented-wave method. Phys. Rev. B50 (1994) 17953-17979
3. 3 system and implications for the lowermost mantle. Geophys. Res. Lett. 32 (2005) L16310
4. 3 perovskite and post-perovskite at high pressure. Geophys. Res. Lett. 33 (2006) L12S05
5. 3 perovskite. Geophys. Res. Lett. 14 (1987) 1053-1056
6. Cohn R.E., Mazin I.I., and Isaak D.G. Magnetic collapse in transition metal oxides at high pressure: implications for the Earth. Science 275 (1997) 654-657
7. Cyrannoski D. Geophysics: magical mantle tour. Nature 440 (2006) 1108-1110
8. 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
9. 3-perovskite stability and lower mantle conditions. Science 285 (1999) 983
10. Duffy T.S. Deeper understanding. Nature 430 (2004) 409-410
11. Dziewonski A.M., and Anderson D.L. Preliminary reference Earth model. Phys. Earth Planet. Int. 25 (1981) 297-356
12. Fang C.M., and Ahuja R. Structures and stability of ABO3 orthorhombic perovskites at the Earth's mantle conditions from first-principles theory. Phys. Earth Planet. Int. 157 (2006) 1-7
13. 3 perovskite-An X-ray-absorption spectroscopy study at Fe-edge. Eur. J. Miner. 6 (1994) 303-310
14. Helffrich G.R., and Wood B.J. The Earth's mantle. Nature 412 (2001) 501
15. Hemley R.J., and Cohen R.E. Silicate perovskite. Ann. Rev. Earth Planet. Sci. 20 (1992) 553-600
16. 3 perovskite phase in the Earth's lowermost mantle. Nature 430 (2004) 442-445
17. 3 perovskite up to 120 GPa. Am. Miner. 90 (2005) 199-205
18. Karato S., and Murthy V.R. Core formation and chemical equilibrium in the Earth-I. Physical considerations. Phys. Earth Planet. Int. 100 (1997) 61-79
19. 3 perovskite at lower mantle pressures. Am. Miner. 82 (1997) 635-638
20. 3 perovskite. Am. Miner. 79 (1994) 1215-1218
21. Knittle R.E., and Jeanloz R. Earth's core-mantle boundary: results of experiments at high pressures and temperatures. Science 251 (1991) 1438-1443
22. Kresse G., and Hafner J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B47 (1993) 558-561
23. Kresse G., and Hafner J. Ab-initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium. Phys. Rev. B49 (1994) 14251-14269
24. 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
25. Kresse G., and Furthmüller J. Efficient iterative schemes for ab initio total energy calculations using a plane-wave basis set. Phys. Rev. B54 (1996) 11169-11186
26. Kresse G., and Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B59 (1999) 1758-1775
27. Li J., Struzhkin V.V., Mao H.-K., Shu J.F., Hemley R.J., Fei Y.W., Mysen B., Dera P., Prakapenka V.B., and Shen G.Y. Electronic spin state of iron in lower mantle perovskite. PNAS 101 (2004) 14027-14030
28. Mao W.L., Shen G.Y., Prakapenka V.B., Meng Y., Campbell A.J., Heinz D.L., Shu J.F., Hemley R.L., and Mao H.-K. Ferromagnesian postperovskite silicates in the D" layer of the Earth. PNAS 101 (2004) 15867-15869
29. Mao W.L., Meng Y., Shen G.Y., Prakapenka V.B., Campbell A.J., Heinz D.L., Shu J.F., aracas R., Cohen R.E., Fei Y.W., Hemley R.J., and Mao H.-K. Iron-rich silicates in the Earth's D" layer. PNAS 102 (2005) 9751-9753
30. 3 perovskite from molecular dynamics and constraints on lower mantle composition. J. Geophys. Res. 106 (2001) 8615-8627
31. 3 perovskite at high pressures and temperatures. Nature 351 (1991) 735-737
32. 3. Science 304 (2004) 855-858
33. Murnaghan F.D. The compressibility of media under extreme pressures. PNAS 30 (1944) 244-247
34. 3 in Earth's D" layer. Nature 430 (2004) 445-448
35. 3 at high pressures and high temperatures. J. Phys. Chem. Solids 66 (2005) 1714-1720
36. Perdew J.P., Burke S., and Ernenrhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865
37. 3. Phys. Rev. B65 (2002) 064112
38. Sharma P., Gupta A., Rao K.V., Ownes F.J., Sharma R., Ahuja R., Guillen J.M.O., Johansson B., and Gehring G.A. Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO. Nat. Mater. 2 (2003) 673-677
39. 4 spinel with cluster expansion and Monte Carlo simulation. Phys. Rev. B73 (2006) 094116
40. Spera F.J., Yuen D.A., and Giles G. Tradeoffs in chemical and thermal variations in the post-perovskite phase transition: mixed phase regions in the deep lower mantle?. Phys. Earth Planet. Int. 159 (2006) 234-246
41. 3 perovskites. Earth Planet. Sci. Lett. 253 (2007) 282-290
42. 3 perovsite in the Earth's lower mantle from first-principles. Nature 364 (1993) 613-615
43. 3 perovskite and the post-perovskite phase transition. Phys. Earth Planet Int. 160 (2007) 319-325
44. Terasaki H., Frost D.J., Rubie D.C., and Langenhorst F. The effect of oxygen and sulphur on the dihedral angle between Fe-O-S and silicate minerals at high pressure: implications for Martian core formation. Earth Planet. Sci. Lett. 232 (2005) 379-392
45. 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