Electron Density Changes across the Pressure-Induced Iron Spin Transition

Diamond, Matthew R.; Shen, Guoyin; Popov, Dmitry Y.; Park, Changyong; Jacobsen, Steven D.; Jeanloz, Raymond

doi:10.1103/physrevlett.129.025701

Title: Electron Density Changes across the Pressure-Induced Iron Spin Transition

Journal Article · Wed Jul 06 00:00:00 EDT 2022 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.129.025701· OSTI ID:1881472

Diamond, Matthew R. ^[1];

^[2]; Popov, Dmitry Y. ^[2];

^[2];

^[3];

^[1]

Univ. of California, Berkeley, CA (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
Northwestern Univ., Evanston, IL (United States)

High-pressure single-crystal x-ray diffraction is used to experimentally map the electron-density distribution changes in (Fe,Mg)O as ferrous iron undergoes a pressure-induced transition from high- to low-spin states. As the bulk density and elasticity of magnesiowustite—one of the dominant mineral phases of Earth’s mantle—are affected by this electronic transition, our results have applications to geophysics as well as to validating first-principles calculations. Furthermore, the observed changes in diffraction intensities indicate a spin-transition-induced change in orbital occupancies of the Fe ion in general accord with crystal-field theory, illustrating the use of electron density measurements for characterizing high-pressure d-block chemistry and motivating further studies characterizing chemical bonding under pressure.

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Research Organization:: Univ. of Illinois, Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)

Grant/Contract Number:: NA0003975; NA0001974; AC02-06CH11357; FG02-99ER45775; EAR-1853521

OSTI ID:: 1881472

Alternate ID(s):: OSTI ID: 1906341

Journal Information:: Physical Review Letters, Vol. 129, Issue 2; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Electron Density Changes across the Pressure-Induced Iron Spin Transition

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