Possible polytypism in FeO at high presures

I. I. Mazin, Fei Yingwei Fei, Robert T Downs, R. Cohen

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

Examination of X-ray diffraction intensities for FeO collected in situ at high pressure and high temperature reveals that the atomic arrangements of FeO in the hexagonal structure are not the same as those in the simple NiAs-type structure (B8) where Fe takes the place of Ni. The observed diffraction intensity can be explained by adding an anti-B8 component (where Fe takes the place of As). Substitution of Fe and O atoms for each other is crystallochemically unique. The exchange of Fe and O positions provides a critical measure of the change in chemical bonding. Our conclusion is consistent with the observed transition of FeO from an ionically bonded structure to a strongly covalent and metallic one. First-principles electronic structure computations using the linearized augmented plane wave (LAPW) method with the generalized gradient approximation (GGA) indicate that both B8 and anti-B8 should be antiferomagnetic, but only anti-B8 should be an insulator. The GGA and local density approximation (LDA) incorrectly compute anti-B8 as the ground state structure.

Original languageEnglish (US)
Pages (from-to)451-457
Number of pages7
JournalAmerican Mineralogist
Volume83
Issue number5-6
StatePublished - 1998
Externally publishedYes

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polytypism
chemical bonding
Local density approximation
Ground state
diffraction
Electronic structure
substitution
Substitution reactions
Diffraction
X-ray diffraction
X ray diffraction
Atoms
approximation
gradients
Temperature
plane waves
examination
insulators
substitutes
electronic structure

ASJC Scopus subject areas

  • Geochemistry and Petrology
  • Geophysics

Cite this

Mazin, I. I., Yingwei Fei, F., Downs, R. T., & Cohen, R. (1998). Possible polytypism in FeO at high presures. American Mineralogist, 83(5-6), 451-457.

Possible polytypism in FeO at high presures. / Mazin, I. I.; Yingwei Fei, Fei; Downs, Robert T; Cohen, R.

In: American Mineralogist, Vol. 83, No. 5-6, 1998, p. 451-457.

Research output: Contribution to journalArticle

Mazin, II, Yingwei Fei, F, Downs, RT & Cohen, R 1998, 'Possible polytypism in FeO at high presures', American Mineralogist, vol. 83, no. 5-6, pp. 451-457.
Mazin II, Yingwei Fei F, Downs RT, Cohen R. Possible polytypism in FeO at high presures. American Mineralogist. 1998;83(5-6):451-457.
Mazin, I. I. ; Yingwei Fei, Fei ; Downs, Robert T ; Cohen, R. / Possible polytypism in FeO at high presures. In: American Mineralogist. 1998 ; Vol. 83, No. 5-6. pp. 451-457.
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