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Volumn 331-332, Issue , 2012, Pages 1-7

Spin states and hyperfine interactions of iron incorporated in MgSiO 3 post-perovskite

Author keywords

D" layer; Equation of state; Fe bearing post perovskite (MgSiO 3); Ferrous and ferric iron (Fe 2+ and Fe 3+); LDA+U; Lower mantle; Quadrupole splittings; Spin state crossover

Indexed keywords

EQUATION OF STATE; FERRIC IRON; LDA + U; LOWER MANTLE; POST-PEROVSKITE; SPIN STATE; SPLITTINGS;

EID: 84860510066     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2012.03.002     Document Type: Article
Times cited : (38)

References (43)
  • 1
    • 0001437693 scopus 로고
    • Band theory and Mott insulators: Hubbard U instead of Stoner I
    • Anisimov V.I., Zaanen J., Andersen O.K. Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys. Rev. B 1991, 44(3):943-954.
    • (1991) Phys. Rev. B , vol.44 , Issue.3 , pp. 943-954
    • Anisimov, V.I.1    Zaanen, J.2    Andersen, O.K.3
  • 5
    • 75649122576 scopus 로고    scopus 로고
    • Extended DFT+U+V method with on-site and inter-site electronic interactions
    • Campo V.L., Cococcioni M. Extended DFT+U+V method with on-site and inter-site electronic interactions. J. Phys. Condens. Matter 2010, 22(5):055602.
    • (2010) J. Phys. Condens. Matter , vol.22 , Issue.5 , pp. 055602
    • Campo, V.L.1    Cococcioni, M.2
  • 6
  • 7
    • 49749127627 scopus 로고    scopus 로고
    • Ferrous iron in post-perovskite from first-principles calculations
    • Caracas R., Cohen R.E. Ferrous iron in post-perovskite from first-principles calculations. Phys. Earth Planet. Inter. 2008, 168:147-152.
    • (2008) Phys. Earth Planet. Inter. , vol.168 , pp. 147-152
    • Caracas, R.1    Cohen, R.E.2
  • 10
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • Ceperley D.M., Alder B.J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 1980, 45:566-569.
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566-569
    • Ceperley, D.M.1    Alder, B.J.2
  • 11
    • 15444366598 scopus 로고    scopus 로고
    • Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
    • Cococcioni M., de Gironcoli S. Linear response approach to the calculation of the effective interaction parameters in the LDA+U method. Phys. Rev. B 2005, 71(3):035105.
    • (2005) Phys. Rev. B , vol.71 , Issue.3 , pp. 035105
    • Cococcioni, M.1    de Gironcoli, S.2
  • 12
    • 38549118869 scopus 로고    scopus 로고
    • Elasticity of (Mg, Fe)O through the spin transition of iron in the lower mantle
    • Crowhurst J.C., Brown J.M., Goncharov A.F., Jacobsen S.D. Elasticity of (Mg, Fe)O through the spin transition of iron in the lower mantle. Science 2008, 319:451-453.
    • (2008) Science , vol.319 , pp. 451-453
    • Crowhurst, J.C.1    Brown, J.M.2    Goncharov, A.F.3    Jacobsen, S.D.4
  • 13
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
    • Giannozzi P., et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter 2009, 21:5502.
    • (2009) J. Phys. Condens. Matter , vol.21 , pp. 5502
    • Giannozzi, P.1
  • 14
    • 33744502089 scopus 로고    scopus 로고
    • Reduced radiative conductivity of low-spin (Mg, Fe)O in the lower mantle
    • Goncharov A.F., Struzhkin V.V., Jacobsen S.D. Reduced radiative conductivity of low-spin (Mg, Fe)O in the lower mantle. Science 2006, 312:1205-1207.
    • (2006) Science , vol.312 , pp. 1205-1207
    • Goncharov, A.F.1    Struzhkin, V.V.2    Jacobsen, S.D.3
  • 16
    • 77952291243 scopus 로고    scopus 로고
    • Spin states and hyperfine interactions of iron in (Mg, Fe) SiO# perovskite under pressure
    • Hsu H., Wentzcovitch R.M., Cococcoini M. Spin states and hyperfine interactions of iron in (Mg, Fe) SiO# perovskite under pressure. Earth Planet. Sci. Lett. 2010, 294(1-2):19-26.
    • (2010) Earth Planet. Sci. Lett. , vol.294 , Issue.1-2 , pp. 19-26
    • Hsu, H.1    Wentzcovitch, R.M.2    Cococcoini, M.3
  • 19
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:1133-1138.
    • (1965) Phys. Rev. , vol.140 , pp. 1133-1138
    • Kohn, W.1    Sham, L.J.2
  • 20
    • 33748334301 scopus 로고    scopus 로고
    • Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
    • Kulik H.J., Cococcioni M., Scherlis D.A., Marzari N. Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. Phys. Rev. Lett. 2006, 97(10):103001.
    • (2006) Phys. Rev. Lett. , vol.97 , Issue.10 , pp. 103001
    • Kulik, H.J.1    Cococcioni, M.2    Scherlis, D.A.3    Marzari, N.4
  • 21
    • 84899652759 scopus 로고    scopus 로고
    • Reconciling the post-perovskite phase with seismological observations of lowermost mantle structure
    • American Geophysical Union, K. Hirose, J. Brodholt, T. Lay, D. Yuen (Eds.) Post-perovskite: the last mantle phase transition
    • Lay T., Garnero E.J. Reconciling the post-perovskite phase with seismological observations of lowermost mantle structure. Geophy. Monogr. 2007, 174:129-154. American Geophysical Union. K. Hirose, J. Brodholt, T. Lay, D. Yuen (Eds.).
    • (2007) Geophy. Monogr. , vol.174 , pp. 129-154
    • Lay, T.1    Garnero, E.J.2
  • 27
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13:5188-5192.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 30
    • 3343022873 scopus 로고    scopus 로고
    • 3 in Earth's D" layer
    • 3 in Earth's D" layer. Nature 2004, 430:445-448.
    • (2004) Nature , vol.430 , pp. 445-448
    • Oganov, A.R.1    Ono, S.2
  • 32
    • 26144450583 scopus 로고
    • Self-interaction correction to density-functional approximations for many-electron systems
    • Perdew J.P., Zunger A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 1981, 23(10):5048-5079.
    • (1981) Phys. Rev. B , vol.23 , Issue.10 , pp. 5048-5079
    • Perdew, J.P.1    Zunger, A.2
  • 33
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 34
    • 0001018791 scopus 로고    scopus 로고
    • Electric-field-gradient calculations using the projector augmented wave method
    • and references therein
    • Petrilli H.M., Blöchl P.E., Blaha P., Schwarz K. Electric-field-gradient calculations using the projector augmented wave method. Phys. Rev. B 1998, 57(23):14690-14697. and references therein.
    • (1998) Phys. Rev. B , vol.57 , Issue.23 , pp. 14690-14697
    • Petrilli, H.M.1    Blöchl, P.E.2    Blaha, P.3    Schwarz, K.4
  • 41
    • 68949123081 scopus 로고    scopus 로고
    • Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition
    • Wu Z., Justo J.F., da Silva C.R.S., de Gironcoli S., Wentzcovitch R.M. Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition. Phys. Rev. B 2009, 80(1):014409.
    • (2009) Phys. Rev. B , vol.80 , Issue.1 , pp. 014409
    • Wu, Z.1    Justo, J.F.2    da Silva, C.R.S.3    de Gironcoli, S.4    Wentzcovitch, R.M.5
  • 42
    • 34547876542 scopus 로고    scopus 로고
    • Density functional study of vibrational and thermodynamic properties of ringwoodite
    • Yu Y.G., Wentzcovitch R.M. Density functional study of vibrational and thermodynamic properties of ringwoodite. J. Geophys. Res. 2006, 111:B12202.
    • (2006) J. Geophys. Res. , vol.111
    • Yu, Y.G.1    Wentzcovitch, R.M.2
  • 43
    • 33749063405 scopus 로고    scopus 로고
    • Valence state and spin transitions of iron in Earth's mantle silicates
    • Zhang F., Oganov A.R. Valence state and spin transitions of iron in Earth's mantle silicates. Earth Planet. Sci. Lett. 2006, 249:436-443.
    • (2006) Earth Planet. Sci. Lett. , vol.249 , pp. 436-443
    • Zhang, F.1    Oganov, A.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.