Hyperfine interactions of cis and trans octahedral Fe2+ sites in the layered silicate annite

Joice Terra; Donald E. Ellis

doi:10.1111/j.1151-2916.1998.tb02363.x

Hyperfine interactions of cis and trans octahedral Fe²⁺ sites in the layered silicate annite

Joice Terra^*, Donald E. Ellis

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Spin-polarized first-principles calculations based on density functional theory were performed for 23- and 101-atom embedded clusters representing annite. Hyperfine interactions and magnetic moments were obtained and compared with experimental Mössbauer spectra and SQUID magnetometry measurements. It was found that the electric field gradients and the magnetic fields are profoundly affected by the position of the hydroxyls. The calculated magnetic moments are close to 4 β_Bin both octahedral sites.

Original language	English (US)
Pages (from-to)	465-468
Number of pages	4
Journal	Journal of the American Ceramic Society
Volume	81
Issue number	3
DOIs	https://doi.org/10.1111/j.1151-2916.1998.tb02363.x
State	Published - Mar 1998

ASJC Scopus subject areas

Ceramics and Composites
Materials Chemistry

Access to Document

10.1111/j.1151-2916.1998.tb02363.x

Cite this

@article{dafa3df0e4824b5daada3cebdb4a483f,

title = "Hyperfine interactions of cis and trans octahedral Fe2+ sites in the layered silicate annite",

abstract = "Spin-polarized first-principles calculations based on density functional theory were performed for 23- and 101-atom embedded clusters representing annite. Hyperfine interactions and magnetic moments were obtained and compared with experimental M{\"o}ssbauer spectra and SQUID magnetometry measurements. It was found that the electric field gradients and the magnetic fields are profoundly affected by the position of the hydroxyls. The calculated magnetic moments are close to 4 βBin both octahedral sites.",

author = "Joice Terra and Ellis, {Donald E.}",

year = "1998",

month = mar,

doi = "10.1111/j.1151-2916.1998.tb02363.x",

language = "English (US)",

volume = "81",

pages = "465--468",

journal = "Journal of the American Ceramic Society",

issn = "0002-7820",

publisher = "Wiley-Blackwell",

number = "3",

}

TY - JOUR

T1 - Hyperfine interactions of cis and trans octahedral Fe2+ sites in the layered silicate annite

AU - Terra, Joice

AU - Ellis, Donald E.

PY - 1998/3

Y1 - 1998/3

N2 - Spin-polarized first-principles calculations based on density functional theory were performed for 23- and 101-atom embedded clusters representing annite. Hyperfine interactions and magnetic moments were obtained and compared with experimental Mössbauer spectra and SQUID magnetometry measurements. It was found that the electric field gradients and the magnetic fields are profoundly affected by the position of the hydroxyls. The calculated magnetic moments are close to 4 βBin both octahedral sites.

AB - Spin-polarized first-principles calculations based on density functional theory were performed for 23- and 101-atom embedded clusters representing annite. Hyperfine interactions and magnetic moments were obtained and compared with experimental Mössbauer spectra and SQUID magnetometry measurements. It was found that the electric field gradients and the magnetic fields are profoundly affected by the position of the hydroxyls. The calculated magnetic moments are close to 4 βBin both octahedral sites.

UR - http://www.scopus.com/inward/record.url?scp=0032023393&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032023393&partnerID=8YFLogxK

U2 - 10.1111/j.1151-2916.1998.tb02363.x

DO - 10.1111/j.1151-2916.1998.tb02363.x

M3 - Article

AN - SCOPUS:0032023393

SN - 0002-7820

VL - 81

SP - 465

EP - 468

JO - Journal of the American Ceramic Society

JF - Journal of the American Ceramic Society

IS - 3

ER -

Hyperfine interactions of cis and trans octahedral Fe²⁺ sites in the layered silicate annite

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this