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Volumn 116, Issue 8, 2011, Pages

Lattice dynamics and thermodynamic properties of (Mg,Fe2+) SiO3 postperovskite

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; LATTICE DYNAMICS; P-T CONDITIONS; PEROVSKITE; SILICATE; THERMODYNAMIC PROPERTY;

EID: 84860408404     PISSN: 21699313     EISSN: 21699356     Source Type: Journal    
DOI: 10.1029/2010JB008018     Document Type: Article
Times cited : (27)

References (52)
  • 2
    • 79953232696 scopus 로고    scopus 로고
    • Phonon modes and vibrational entropy of disordered alloys with short-range order: A first-principles calculation
    • doi:10.1103/ PhysRevB.83.054201
    • Alam, A., R. K. Chouhan, and A. Mookerjee (2011), Phonon modes and vibrational entropy of disordered alloys with short-range order: A first-principles calculation, Phys. Rev. B, 83, 054201, doi:10.1103/ PhysRevB.83.054201.
    • (2011) Phys. Rev. B , vol.83 , pp. 054201
    • Alam, A.1    Chouhan, R.K.2    Mookerjee, A.3
  • 3
    • 70449134765 scopus 로고    scopus 로고
    • PHON: A program to calculate phonons using the small displacement method
    • doi:10.1016/j.cpc.2009.03.010
    • Alfè, D. (2009), PHON: A program to calculate phonons using the small displacement method, Comp. Phys. Commun., 180, 2622-2633, doi:10.1016/j.cpc.2009.03.010.
    • (2009) Comp. Phys. Commun. , vol.180 , pp. 2622-2633
    • Alfè, D.1
  • 4
    • 0000109706 scopus 로고
    • Density-functional calculation of effective Coulomb interactions in metals
    • doi:10.1103/PhysRevB.43.7570
    • Anisimov, V. I., and O. Gunnarsson (1991), Density-functional calculation of effective Coulomb interactions in metals, Phys. Rev. B, 43, 7570-7574, doi:10.1103/PhysRevB.43.7570.
    • (1991) Phys. Rev. B , vol.43 , pp. 7570-7574
    • Anisimov, V.I.1    Gunnarsson, O.2
  • 5
    • 0000111746 scopus 로고
    • Green's-function approach to linear response in solids
    • doi:10.1103/PhysRevLett.58.1861
    • Baroni, S., P. Giannozzi, and A. Testa (1987), Green's-function approach to linear response in solids, Phys. Rev. Lett., 58, 1861-1864, doi:10.1103/PhysRevLett.58.1861.
    • (1987) Phys. Rev. Lett. , vol.58 , pp. 1861-1864
    • Baroni, S.1    Giannozzi, P.2    Testa, A.3
  • 6
    • 0035535380 scopus 로고    scopus 로고
    • Phonons and related crystal properties from density-functional perturbation theory
    • doi:10.1103/RevModPhys.73.515
    • Baroni, S., S. de Gironcoli, A. Dal Corso, and P. Giannozzi (2001), Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys., 73, 515-562, doi:10.1103/RevModPhys.73.515.
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515-562
    • Baroni, S.1    De Gironcoli, S.2    Dal Corso, A.3    Giannozzi, P.4
  • 8
    • 26844523124 scopus 로고    scopus 로고
    • 3 system and implications for the lowermost mantle
    • DOI 10.1029/2005GL023164, L16310
    • 3 system and implications for the lowermost mantle, Geophys. Res. Lett., 32, L16310, doi:10.1029/2005GL023164. (Pubitemid 41461653)
    • (2005) Geophysical Research Letters , vol.32 , Issue.16 , pp. 1-4
    • Caracas, R.1    Cohen, R.E.2
  • 9
    • 84952913666 scopus 로고    scopus 로고
    • Effect of chemistry on the physical properties of perovskite and post-perovskite
    • edited by K. Hirose, et al., AGU, Washington, D. C
    • Caracas, R., and R. Cohen (2007), Effect of chemistry on the physical properties of perovskite and post-perovskite, in Post-Perovskite: The Last Mantle Phase Transition, Geophys. Monogr. Ser, vol. 174, edited by K. Hirose, et al., pp. 115-128, AGU, Washington, D. C.
    • (2007) Post-Perovskite: The Last Mantle Phase Transition Geophys. Monogr. Ser , vol.174 , pp. 115-128
    • Caracas, R.1    Cohen, R.2
  • 10
    • 49749127627 scopus 로고    scopus 로고
    • Ferrous iron in post-perovskite from first-principles calculations
    • doi:10.1016/j.pepi.2008.06.002
    • Caracas, R., and R. Cohen (2008), Ferrous iron in post-perovskite from first-principles calculations, Phys. Earth Planet. Inter., 168, 147-152, doi:10.1016/j.pepi.2008.06.002.
    • (2008) Phys. Earth Planet. Inter. , vol.168 , pp. 147-152
    • Caracas, R.1    Cohen, R.2
  • 11
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • doi:10.1103/ PhysRevLett.45.566
    • Ceperley, D., and B. Alder (1980), Ground state of the electron gas by a stochastic method, Phys. Rev. Lett., 45, 566-569, doi:10.1103/ PhysRevLett.45.566.
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566-569
    • Ceperley, D.1    Alder, B.2
  • 12
    • 15444366598 scopus 로고    scopus 로고
    • Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
    • DOI 10.1103/PhysRevB.71.035105, 035105
    • Cococcioni, M., and S. de Gironcoli (2005), Linear response approach to the calculation of the effective interaction parameters in the LDA + U method, Phys. Rev. B, 71, 035105, doi:10.1103/PhysRevB.71.035105. (Pubitemid 40396386)
    • (2005) Physical Review B - Condensed Matter and Materials Physics , vol.71 , Issue.3 , pp. 1-16
    • Cococcioni, M.1    De Gironcoli, S.2
  • 13
    • 72049113590 scopus 로고    scopus 로고
    • Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core
    • doi:10.1016/j.pepi.2009.07.004
    • Côté, A. S., L. Vocadlo, D. P. Dobson, D. Alfè, and J. P. Brodholt (2010), Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core, Phys. Earth Planet. Inter., 178, 2-7, doi:10.1016/j.pepi.2009.07.004.
    • (2010) Phys. Earth Planet. Inter. , vol.178 , pp. 2-7
    • Côté, A.S.1    Vocadlo, L.2    Dobson, D.P.3    Alfè, D.4    Brodholt, J.P.5
  • 14
    • 33744678467 scopus 로고
    • Ab initio calculation of phonon dispersions in semiconductors
    • doi:10.1103/PhysRevB.43.7231
    • Giannozzi, P., S. de Gironcoli, P. Pavone, and S. Baroni (1991), Ab initio calculation of phonon dispersions in semiconductors, Phys. Rev. B, 43, 7231-7242, doi:10.1103/PhysRevB.43.7231.
    • (1991) Phys. Rev. B , vol.43 , pp. 7231-7242
    • Giannozzi, P.1    De Gironcoli, S.2    Pavone, P.3    Baroni, S.4
  • 15
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
    • doi:10.1088/0953-8984/21/39/395502
    • Giannozzi, P., S. Baroni, and N. Bonini (2009), QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter, 21, 395502, doi:10.1088/0953-8984/21/39/395502.
    • (2009) J. Phys. Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1    Baroni, S.2    Bonini, N.3
  • 16
    • 0037293356 scopus 로고    scopus 로고
    • Structure, metal-insulator transitions, and magnetic properties of FeO at high pressures
    • Gramsch, S. A., R. E. Cohen, and S. Y. Savrasov (2003), Structure, metalinsulator transitions, and magnetic properties of FeO at high pressures, Am. Mineral., 88, 257-261. (Pubitemid 36310225)
    • (2003) American Mineralogist , vol.88 , Issue.2-3 , pp. 257-261
    • Gramsch, S.A.1    Cohen, R.E.2    Savrasov, S.Y.3
  • 18
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • doi:10.1103/PhysRev.136.B864
    • Hohenberg, P., and W. Kohn (1964), Inhomogeneous electron gas, Phys. Rev., 136(3B), B864-B871, doi:10.1103/PhysRev.136.B864.
    • (1964) Phys. Rev. , vol.136 , Issue.3 B
    • Hohenberg, P.1    Kohn, W.2
  • 21
    • 7144223397 scopus 로고    scopus 로고
    • Mineralogy and dynamics of a pyrolite lower mantle
    • DOI 10.1038/30466
    • Kesson, S. E., J. D. Fitz Gerald, and J. M. Shelley (1998), Mineralogy and dynamics of a pyrolite lower mantle, Nature, 393, 252-255, doi:10.1038/ 30466. (Pubitemid 28261720)
    • (1998) Nature , vol.393 , Issue.6682 , pp. 252-255
    • Kesson, S.E.1    Fitz Gerald, J.D.2    Shelley, J.M.3
  • 22
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • doi:10.1103/PhysRev.140.A1133
    • Kohn, W., and L. Sham (1965), Self-consistent equations including exchange and correlation effects, Phys. Rev., 140(4A), A1133-A1138, doi:10.1103/PhysRev.140.A1133.
    • (1965) Phys. Rev. , vol.140 , Issue.4 A
    • Kohn, W.1    Sham, L.2
  • 24
    • 35949006498 scopus 로고
    • Densityfunctional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
    • doi:10.1103/ PhysRevB.52.R5467
    • Liechtenstein, A. I., V. I. Anisimov, and J. Zaanen (1995), Densityfunctional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators, Phys. Rev. B, 52, R5467-R5470, doi:10.1103/ PhysRevB.52.R5467.
    • (1995) Phys. Rev. B , vol.52
    • Liechtenstein, A.I.1    Anisimov, V.I.2    Zaanen, J.3
  • 25
    • 65349122434 scopus 로고    scopus 로고
    • Intermediate-spin ferrous iron in lowermost mantle post-perovskite and perovskite
    • doi:10.1038/ ngeo310
    • Lin, J.-F., et al. (2008), Intermediate-spin ferrous iron in lowermost mantle post-perovskite and perovskite, Nat. Geosci., 1, 688-691, doi:10.1038/ ngeo310.
    • (2008) Nat. Geosci. , vol.1 , pp. 688-691
    • Lin, J.-F.1
  • 26
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • doi:10.1103/PhysRevB.13.5188
    • Monkhorst, H., and J. Pack (1976), Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188-5192, doi:10.1103/PhysRevB.13.5188.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.1    Pack, J.2
  • 27
    • 63049102839 scopus 로고    scopus 로고
    • 3 system at high pressure: Thermodynamic properties of perovskite, postperovskite, and melt from global inversion of shock and static compression data
    • doi:10.1029/ 2008JB005900
    • 3 system at high pressure: Thermodynamic properties of perovskite, postperovskite, and melt from global inversion of shock and static compression data, J. Geophys. Res., 114, B01203, doi:10.1029/ 2008JB005900.
    • (2009) J. Geophys. Res. , vol.114
    • Mosenfelder, J.L.1    Asimow, P.D.2    Frost, D.J.3    Rubie, D.C.4    Ahrens, T.J.5
  • 34
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • doi:10.1103/ PhysRevB.43.1993
    • Troullier, N., and J. Martins (1991), Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B, 43, 1993-2006, doi:10.1103/ PhysRevB.43.1993.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.2
  • 37
    • 27144486207 scopus 로고    scopus 로고
    • 3 structure and the high-pressure-temperature phase diagram of alumina
    • doi:10.1103/ PhysRevB.72.020103
    • 3 structure and the high-pressure-temperature phase diagram of alumina, Phys. Rev. B, 72, 020103(R), doi:10.1103/ PhysRevB.72.020103.
    • (2005) Phys. Rev. B , vol.72
    • Tsuchiya, J.1    Tsuchiya, T.2    Wentzcovitch, R.M.3
  • 38
    • 1442340198 scopus 로고    scopus 로고
    • First-principles prediction of the P-V-T equation of state of gold and the 660-km discontinuity in Earth's mantle
    • doi:10.1029/2003JB002446
    • Tsuchiya, T. (2003), First-principles prediction of the P-V-T equation of state of gold and the 660-km discontinuity in Earth's mantle, J. Geophys. Res., 108(B10), 2462, doi:10.1029/2003JB002446.
    • (2003) J. Geophys. Res. , vol.108 , Issue.B10 , pp. 2462
    • Tsuchiya, T.1
  • 40
    • 34648814060 scopus 로고    scopus 로고
    • 3: First-principles calculations
    • doi:10.1103/PhysRevB.76.092105
    • 3: First-principles calculations, Phys. Rev. B, 76, 092105, doi:10.1103/PhysRevB.76.092105.
    • (2007) Phys. Rev. B , vol.76 , pp. 092105
    • Tsuchiya, T.1    Tsuchiya, J.2
  • 42
    • 4143064827 scopus 로고    scopus 로고
    • First principles determination of the phase boundaries of high-pressure polymorphs of silica
    • DOI 10.1029/2004GL019649
    • Tsuchiya, T., R. Caracas, and J. Tsuchiya (2004b), First principles determination of the phase boundaries of high-pressure polymorphs of silica, Geophys. Res. Lett., 31, L11610, doi:10.1029/2004GL019649. (Pubitemid 39103518)
    • (2004) Geophysical Research Letters , vol.31 , Issue.11
    • Tsuchiya, T.1    Caracas, R.2    Tsuchiya, J.3
  • 44
    • 33646789469 scopus 로고    scopus 로고
    • Spin Transition in magnesiowüstite in earth's lower mantle
    • DOI 10.1103/PhysRevLett.96.198501
    • Tsuchiya, T., R. M. Wentzcovitch, C. R. S. da Silva, and S. de Gironcoli (2006b), Spin transition in magnesiowüstite in Earth's lower mantle, Phys. Rev. Lett., 96, 198501, doi:10.1103/PhysRevLett.96.198501. (Pubitemid 43763656)
    • (2006) Physical Review Letters , vol.96 , Issue.19 , pp. 198501
    • Tsuchiya, T.1    Wentzcovitch, R.M.2    Da Silva, C.R.S.3    De Gironcoli, S.4
  • 46
    • 77949475903 scopus 로고    scopus 로고
    • 3 postperovskite investigated by first principles simulation
    • doi:10.1029/ 2009JB006468
    • 3 postperovskite investigated by first principles simulation, J. Geophys. Res., 115, B03201, doi:10.1029/ 2009JB006468.
    • (2010) J. Geophys. Res. , vol.115
    • Usui, Y.1    Tsuchiya, J.2    Tsuchiya, T.3
  • 47
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • doi:10.1103/ PhysRevB.41.7892
    • Vanderbilt, D. (1990), Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B, 41, 7892-7895, doi:10.1103/ PhysRevB.41.7892.
    • (1990) Phys. Rev. B , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1
  • 48
    • 0036013590 scopus 로고    scopus 로고
    • The effect of lattice vibrations on substitutional alloy thermodynamics
    • doi:10.1103/RevModPhys.74.11
    • van de Walle, A., and G. Ceder (2002), The effect of lattice vibrations on substitutional alloy thermodynamics, Rev. Mod. Phys., 74, 11-45, doi:10.1103/RevModPhys.74.11.
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 11-45
    • Van De Walle, A.1    Ceder, G.2
  • 51
    • 66649106913 scopus 로고    scopus 로고
    • Anomalous compressibility of ferropericlase throughout the iron spin cross-over
    • doi:10.1073/pnas.0812150106
    • Wentzcovitch, R. M., J. F. Justo, Z. Wu, C. R. S. da Silva, D. A. Yuen, and D. Kohlstedt (2009), Anomalous compressibility of ferropericlase throughout the iron spin cross-over, Proc. Natl. Acad. Sci. U. S. A., 106(21), 8447-8452, doi:10.1073/pnas.0812150106.
    • (2009) Proc. Natl. Acad. Sci. U. S. A. , vol.106 , Issue.21 , pp. 8447-8452
    • Wentzcovitch, R.M.1    Justo, J.F.2    Wu, Z.3    Da Silva, C.R.S.4    Yuen, D.A.5    Kohlstedt, D.6
  • 52
    • 33749063405 scopus 로고    scopus 로고
    • Valence state and spin transitions of iron in Earth's mantle silicates
    • DOI 10.1016/j.epsl.2006.07.023, PII S0012821X06005152
    • Zhang, F., and A. R. Oganov (2006), Valence state and spin transitions of iron in Earth's mantle silicates, Earth Planet. Sci. Lett., 249, 436-443, doi:10.1016/j.epsl.2006.07.023. (Pubitemid 44463992)
    • (2006) Earth and Planetary Science Letters , vol.249 , Issue.3-4 , pp. 436-443
    • Zhang, F.1    Oganov, A.R.2


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