Spin crossover in ferropericlase from first-principles molecular dynamics

Physical Review Letters

Volumn 114, Issue 11, 2015, Pages

  Holmstrom E ^a   Stixrude, L ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS;

EARTH'S LOWER MANTLE; ELECTRICAL CONDUCTIVITY; ENTHALPY OF MIXING; FINITE TEMPERATURES; FIRST PRINCIPLES; FIRST PRINCIPLES MOLECULAR DYNAMICS; NONMAGNETIC IONS; PRESSURE RANGES;

SPIN DYNAMICS;

EID: 84925877685     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.114.117202     Document Type: Article

References (54)

1. J.-F. Lin, S. Speziale, Z. Mao, and H. Marquardt, Rev. Geophys. 51, 244 (2013). REGEEP 8755-1209 10.1002/rog.20010
2. R.E. Cohen, I.I. Mazin, and D.G. Isaak, Science 275, 654 (1997). SCIEAS 0036-8075 10.1126/science.275.5300.654
3. L. Shulenburger, S.Y. Savrasov, and R.E. Cohen, J. Phys. Conf. Ser. 215, 012122 (2010). JPCSDZ 1742-6588 10.1088/1742-6596/215/1/012122
4. K. Persson, A. Bengtson, G. Ceder, and D. Morgan, Geophys. Res. Lett. 33, L16306 (2006). GPRLAJ 0094-8276 10.1029/2006GL026621
5. J.C. Crowhurst, J.M. Brown, A.F. Goncharov, and S.D. Jacobsen, Science 319, 451 (2008). SCIEAS 0036-8075 10.1126/science.1149606
6. M.P. Pasternak, R.D. Taylor, R. Jeanloz, X. Li, J.H. Nguyen, and C.A. McCammon, Phys. Rev. Lett. 79, 5046 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.5046
7. J. Badro, G. Fiquet, F. Guyot, J.-P. Rueff, V.V. Struzhkin, G. Vanko, and G. Monaco, Science 300, 789 (2003). SCIEAS 0036-8075 10.1126/science.1081311
8. J.-F. Lin, V.V. Struzhkin, S.D. Jacobsen, M.Y. Hu, P. Chow, J. Kung, H. Liu, H. Mao, and R.J. Hemley, Nature 436, 377 (2005). 10.1126/science.1081311
9. Y. Fei, L. Zhang, A. Corgne, H. Watson, A. Ricolleau, Y. Meng, and V. Prakapenka, Geophys. Res. Lett. 34, L17307 (2007). GPRLAJ 0094-8276 10.1029/2007GL030712
10. R.M. Wentzcovitch, J.F. Justo, Z. Wu, C.R.S. da Silva, D.A. Yuen, and D. Kohlstedt, Proc. Natl. Acad. Sci. U.S.A. 106, 8447 (2009). PNASA6 0027-8424 10.1073/pnas.0812150106
11. Z. Wu, J.F. Justo, and R.M. Wentzcovitch, Phys. Rev. Lett. 110, 228501 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.228501
12. A.F. Goncharov and V.V.S.S.D. Jacobsen, Science 312, 1205 (2006). SCIEAS 0036-8075 10.1126/science.1125622
13. J.-F. Lin, G. Vanko, S.D. Jacobsen, V. Iota, V.V. Struzhkin, V.B. Prakapenka, A. Kuznetsov, and C.-S. Yoo, Science 317, 1740 (2007). SCIEAS 0036-8075 10.1126/science.1144997
14. A. Bousseksou, G. Molnár, L. Salmon, and W. Nicolazzi, Chem. Soc. Rev. 40, 3313 (2011). CSRVBR 0306-0012 10.1039/c1cs15042a
15. I.Y. Kantor, L.S. Dubrovinsky, and C.A. McCammon, Phys. Rev. B 73, 100101(R) (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.100101
16. Z. Mao, J.-F. Lin, J. Liu, and V.B. Prakapenka, Geophys. Res. Lett. 38, L23308 (2011). GPRLAJ 0094-8276
17. W. Sturhahn, J.M. Jackson, and J.-F. Lin, Geophys. Res. Lett. 32, L12307 (2005). GPRLAJ 0094-8276 10.1029/2005GL022802
18. T. Tsuchiya, R.M. Wentzcovitch, C.R.S. da Silva, and S. de Gironcoli, Phys. Rev. Lett. 96, 198501 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.198501
19. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); PRBMDO 0163-1829 10.1103/PhysRevB.47.558
20. G. Kresse and J. Hafner Phys. Rev. B 49, 14251 (1994); PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
21. G. Kresse and J. Furthmüller Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
22. See the Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevLett.114.117202 for a visualization of the simulation supercell, analysis of the short-range ordering of Fe-O octahedra, details of the free-energy computations, the vibrational entropy results, Fe partitioning, and the electronic band structure.
23. A. Baldereschi, Phys. Rev. B 7, 5212 (1973). PLRBAQ 0556-2805 10.1103/PhysRevB.7.5212
24. R.M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, England, 2008).
25. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
26. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406
27. Y. Zhao and D.G. Truhlar, J. Chem. Phys. 125, 194101 (2006). JCPSA6 0021-9606 10.1063/1.2370993
28. J. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401
29. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, L.A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.026403
30. J. Sun, M. Marsman, G.I. Csonka, A. Ruzsinszky, P. Hao, Y.-S. Kim, G. Kresse, and J.P. Perdew, Phys. Rev. B 84, 035117 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.035117
31. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton, Phys. Rev. B 57, 1505 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.57.1505
32. A.V. Krukau, O.A. Vydrov, A.F. Izmaylov, and G.E. Scuseria, J. Chem. Phys. 125, 224106 (2006). JCPSA6 0021-9606 10.1063/1.2404663
33. N.D. Mermin, Phys. Rev. A 137, A1441 (1965). PRVAAH 0096-8250 10.1103/PhysRev.137.A1441
34. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
35. L. Vocadlo and D. Alfe, Phys. Rev. B 65, 214105 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.65.214105
36. M.J. Gillan, D. Alfe, J. Brodholt, L. Vocadlo, and G.D. Price, Rep. Prog. Phys. 69, 2365 (2006). RPPHAG 0034-4885 10.1088/0034-4885/69/8/R03
37. S. Speziale, A. Milner, V.E. Lee, S.M. Clark, M.P. Pasternak, and R. Jeanloz, Proc. Natl. Acad. Sci. U.S.A. 102, 17918 (2005). PNASA6 0027-8424 10.1073/pnas.0508919102
38. I.S. Lyubutin, V.V. Struzhkin, A.A. Mironovich, A.G. Gavriliuk, P.G. Naumov, J.-F. Lin, S.G. Ovchinnikov, S. Sinogeikin, P. Chow, Y. Xiao, Proc. Natl. Acad. Sci. U.S.A. 110, 7142 (2013). PNASA6 0027-8424 10.1073/pnas.1304827110
39. G. Grimvall, Phys. Rev. B 39, 12300 (1989). PRBMDO 0163-1829 10.1103/PhysRevB.39.12300
40. J.-F. Lin, A.G. Gavriliuk, V.V. Struzhkin, S.D. Jacobsen, W. Sturhahn, M.Y. Hu, P. Chow, and C.-S. Yoo, Phys. Rev. B 73, 113107 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.113107
41. L. Stixrude, N. de Koker, N. Sun, M. Mookherjee, and B.B. Karki, Earth Planet. Sci. Lett. 278, 226 (2009). EPSLA2 0012-821X 10.1016/j.epsl.2008.12.006
42. S.D. Jacobsen, H.-J. Reichmann, H.A. Spetzler, S.J. Mackwell, J.R. Smyth, R.J. Angel, and C.A. McCammon, J. Geophys. Res. 107, 2037 (2002). JGREA2 0148-0227 10.1029/2001JB000490
43. S.D. Jacobsen, J.-F. Lin, R.J. Angel, G. Shen, V.B. Prakapenka, P. Dera, H. Mao, and R.J. Hemley, J. Synchrotron Radiat. 12, 577 (2005). JSYRES 0909-0495 10.1107/S0909049505022326
44. S. Speziale, V.E. Lee, S.M. Clark, J.-F. Lin, M.P. Pasternak, and R. Jeanloz, J. Geophys. Res. 112, B10212 (2007). JGREA2 0148-0227 10.1029/2006JB004730
45. T. Komabayashi, K. Hirose, Y. Nagaya, E. Sugimura, and Y. Ohishi, Earth Planet. Sci. Lett. 297, 691 (2010). EPSLA2 0012-821X 10.1016/j.epsl.2010.07.025
46. F. Birch, J. Geophys. Res. 91, 4949 (1986). JGREA2 0148-0227 10.1029/JB091iB05p04949
47. K. Robinson, G.V. Gibbs, and P.H. Ribbe, Science 172, 567 (1971). SCIEAS 0036-8075 10.1126/science.172.3983.567
48. M.P. Desjarlais, J.D. Kress, and L.A. Collins, Phys. Rev. E 66, 025401(R) (2002). PLEEE8 1063-651X 10.1103/PhysRevE.66.025401
49. M. Pozzo, M.P. Desjarlais, and D. Alfe, Phys. Rev. B 84, 054203 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.054203
50. K. Ohta, R.E. Cohen, K. Hirose, K. Haule, K. Shimizu, and Y. Ohishi, Phys. Rev. Lett. 108, 026403 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.026403
51. X. Li and R. Jeanloz, J. Geophys. Res. 95, 21609 (1990). JGREA2 0148-0227 10.1029/JB095iB13p21609
52. B.A. Buffett, J. Geophys. Res. 97, 19581 (1992). JGREA2 0148-0227 10.1029/92JB00977
53. B.A. Buffett, E.J. Garnero, and R. Jeanloz, Science 290, 1338 (2000). SCIEAS 0036-8075 10.1126/science.290.5495.1338
54. J.G. Berryman, Rock Physics and Phase Relations: A Handbook of Physical Constants (American Geophysical Union, Washington, DC, 1995).