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

Please use this identifier to cite or link to this item: https://ir.lib.ncu.edu.tw/handle/987654321/107790

Title:	Spin states and hyperfine interactions of iron incorporated in MgSiO 3 post-perovskite
Authors:	徐翰;Yu, Yonggang G.;Hsu, Han;Cococcioni, Matteo;Wentzcovitch, Renata M.
Contributors:	理學院物理學系
Keywords:	Bulk modulus;Crossovers;Density;D″ layer;Earth;equation of state;equations;Fe-bearing post-perovskite (MgSiO3);ferrous and ferric iron (Fe2 + and Fe3 +);Iron;LDA + U;lower mantle;Magnesium;magnesium silicates;ozone;quadrupole splittings;silicon;Spectra;spin state crossover;Unit cell
Date:	2012-05-15
Issue Date:	2026-04-23 14:26:10 (UTC+8)
Publisher:	Elsevier BV;Elsevier B.V
Abstract:	摘要： Using density functional theory+Hubbard U (DFT+U) calculations, we investigate the spin states and nuclear hyperfine interactions of iron incorporated in magnesium silicate (MgSiO3) post-perovskite (Ppv), a major mineral phase in the Earth's D″ layer, where the pressure ranges from ~120 to 135GPa. In this pressure range, ferrous iron (Fe2+) substituting for magnesium at the dodecahedral (A) site remains in the high-spin (HS) state; intermediate-spin (IS) and low-spin (LS) states are highly unfavorable. As to ferric iron (Fe3+), which substitutes magnesium at the A site and silicon at the octahedral (B) site to form (Mg,Fe)(Si,Fe)O3 Ppv, we find the combination of HS Fe3+ at the A site and LS Fe3+ at the B site the most favorable. Neither A-site nor B-site Fe3+ undergoes a spin-state crossover in the D″ pressure range. The computed iron quadrupole splittings are consistent with those observed in Mössbauer spectra. The effects of Fe2+ and Fe3+ on the equation of state of Ppv are found nearly identical, expanding the unit cell volume while barely affecting the bulk modulus. 出版者： Elsevier B.V 出版日期： 2012-05-15 出處： Earth and Planetary Science Letters, 2012-05, Vol.331-332, p.1-7 資源來源： ScienceDirect - Freedom Collection 版權： 2012 Elsevier B.V. 識別號： ISSN: 0012-821X 識別號： EISSN: 1385-013X 識別號： DOI: 10.1016/j.epsl.2012.03.002
Appears in Collections:	[Department of Physics] journal & Dissertation

Files in This Item:

File	Description	Size	Format
index.html		0Kb	HTML	16	View/Open

社群 sharing

Loading...