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Spin crossover of iron is of central importance in solid Earth geophysics. It impacts all physical properties of minerals that altogether constitute $\sim 95$ vol\% of the Earth's lower mantle: ferropericlase [(Mg,Fe)O] and Fe-bearing…

Strongly Correlated Electrons · Physics 2015-06-23 Han Hsu , Renata M. Wentzcovitch

Earth's lower mantle is generally believed to be seismically and chemically homogeneous because most of the key seismic parameters can be explained using a simplified mineralogical model at expected press-temperature conditions. However,…

Materials Science · Physics 2017-04-06 Shenzhen Xu , Jung-Fu Lin , Dane Morgan

Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission…

Strongly Correlated Electrons · Physics 2023-07-10 E. Greenberg , R. Nazarov , A. Landa , J. Ying , R. Q. Hood , B. Hen , R. Jeanloz , V. B. Prakapenka , V. V. Struzhkin , G. Kh. Rozenberg , I. Leonov

Ferropericlase, (Mg,Fe)O is one of the most abundant minerals of the Earth's lower mantle. The high-spin (HS) to low-spin (LS) transition in the Fe2+ ions can dramatically alter the physical and chemical properties of (Mg,Fe)O in the deep…

The spin crossover of iron in Fe$^{3+}$-bearing bridgmanite, the most abundant mineral of the Earth's lower mantle, is by now a well-established phenomenon, though several aspects of this crossover remain unclear. Here we investigate…

Materials Science · Physics 2016-10-12 Gaurav Shukla , Renata M. Wentzcovitch

Joint interpretation of bulk and shear wave speeds constrains the chemistry of the deep mantle. At all depths, the diversity of wave speeds cannot be explained by an isochemical mantle. Between 1000 and 2500 km depth, hypothetical mantle…

The iron spin crossover in ferropericlase introduces anomalies in its thermodynamics and thermoelastic properties. Here we investigate how these anomalies can affect the lower mantle geotherm. The effect is examined in mantle aggregates…

Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O$_3$ perovskite, a major mineral phase in the Earth's lower mantle, has high-spin ferric iron ($S=5/2$) at both the dodecahedral…

Geophysics · Physics 2015-05-27 Han Hsu , Peter Blaha , Matteo Cococcioni , Renata M. Wentzcovitch

Ferropericlase, (Mg,Fe)O, is the second-most abundant mineral of the Earth's lower mantle. With increasing pressure, the Fe ions in the material begin to collapse from a magnetic to non-magnetic spin state. We present a finite-temperature…

Materials Science · Physics 2015-06-23 Eero Holmstrom , Lars Stixrude

Ferropericlase (Fp), (Mg$_\mathrm{1-x}$Fe$_\mathrm{x}$)O, is the second most abundant phase in the Earths lower mantle. At relevant pressure-temperature conditions, iron in Fp undergoes a high spin (HS), S=2, to low spin (LS), S=0, state…

Geophysics · Physics 2020-10-28 Michel L. Marcondes , Fawei Zheng , Renata M. Wentzcovitch

The thermoelastic properties of ferropericlase Mg1-xFexO (x = 0.1875) throughout the iron high-to-low spin crossover have been investigated by first principles at Earth's lower mantle conditions. This crossover has important consequences…

Materials Science · Physics 2013-07-15 R. M. Wentzcovitch , J. F. Justo , Z. Wu , C. R. S. da Silva , D. A. Yuen , D. Kohlstedt

Iron spin transition directly affects properties of lower mantle minerals and can thus alter geophysical and geochemical characteristics of the deep Earth. While the spin transition in ferropericlase has been vigorously established at P ~…

Ferropericlase (fp), (Mg$_{1-x}$Fe$_x$)O, the second most abundant mineral in the Earth's lower mantle, is expected to be an essential component of super-Earths' mantles. Here we present an ab initio investigation of the structure and…

Geophysics · Physics 2022-05-04 Tianqi Wan , Yang Sun , Renata M. Wentzcovitch

Spin-crossover compounds, which are characterized by magnetic ions showing low-spin and high-spin states at thermally accessible energies, are ubiquitous in nature. We here focus on the effect of an exchange interaction on the collective…

Statistical Mechanics · Physics 2009-11-13 Carsten Timm , Charles J. Pye

Elastic anomalies produced by the spin crossover in ferropericlase have been documented by both first principles calculations and high pressure-temperature experiments. The predicted signature of this spin crossover in the lower mantle is,…

Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundary may be highly enriched in FeO reported to exhibit high…

Ferromagnesite (Mg,Fe)CO3, also referred to as magnesiosiderite at high iron concentration, is a solid solution of magnesite (MgCO3) and siderite (FeCO3). Ferromagnesite is believed to enter the Earth's lower mantle via subduction and is…

Materials Science · Physics 2022-05-20 Han Hsu , Christian P. Crisostomo , Wenzhong Wang , Zhongqing Wu

Using several independent methods, we find that the metal-insulator transition occurs in the strongly-interacting two-valley two-dimensional electron system in ultra-high mobility SiGe/Si/SiGe quantum wells in zero magnetic field. The…

Strongly Correlated Electrons · Physics 2022-12-13 A. A. Shashkin , S. V. Kravchenko

Spin-state transition, also known as spin crossover, plays a key role in diverse systems, including minerals and biological materials. In theory, the boundary range between the low- and high-spin states is expected to enrich the transition…

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