First principles theory of hyperfine interactions in spinels: ZnAl2O4

Dale W. Mitchell; Shukri B. Sulaiman; N. Sahoo; T. P. Das; W. Potzel; G. M. Kalvius; W. Schiessl; H. Karzel; M. Steiner

doi:10.1007/BF00568165

First principles theory of hyperfine interactions in spinels: ZnAl₂O₄

Dale W. Mitchell, Shukri B. Sulaiman, N. Sahoo, T. P. Das, W. Potzel, G. M. Kalvius, W. Schiessl, H. Karzel, M. Steiner

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

2 Scopus citations

Abstract

The nuclear quadrupole interactions of²⁷Al and⁶⁷Zn, both at the B-site in the spinel ZnAl₂O₄ have been studied using the Hartree-Fock cluster procedure including the influence of the ions outside the cluster. The theoretical value -3.85 MHz of e²qQ for²⁷Al is in very good a agreement with the experimental value of 3.68 MHz (sign undetermined). For⁶⁷Zn at the Al site the theoretical value is -8.26 MHz in reasonable agreement with the experimental value of -11.34 MHz indicating that lattice distortion effects associated with Zn as an impurity at the Al site are relatively small.

Original language	English (US)
Pages (from-to)	403-408
Number of pages	6
Journal	Hyperfine Interactions
Volume	78
Issue number	1-4
DOIs	https://doi.org/10.1007/BF00568165
State	Published - Mar 1993
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/BF00568165

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title = "First principles theory of hyperfine interactions in spinels: ZnAl2O4",

abstract = "The nuclear quadrupole interactions of27Al and67Zn, both at the B-site in the spinel ZnAl2O4 have been studied using the Hartree-Fock cluster procedure including the influence of the ions outside the cluster. The theoretical value -3.85 MHz of e2qQ for27Al is in very good a agreement with the experimental value of 3.68 MHz (sign undetermined). For67Zn at the Al site the theoretical value is -8.26 MHz in reasonable agreement with the experimental value of -11.34 MHz indicating that lattice distortion effects associated with Zn as an impurity at the Al site are relatively small.",

author = "Mitchell, {Dale W.} and Sulaiman, {Shukri B.} and N. Sahoo and Das, {T. P.} and W. Potzel and Kalvius, {G. M.} and W. Schiessl and H. Karzel and M. Steiner",

year = "1993",

month = mar,

doi = "10.1007/BF00568165",

language = "English (US)",

volume = "78",

pages = "403--408",

journal = "Hyperfine Interactions",

issn = "0304-3834",

publisher = "Springer Netherlands",

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TY - JOUR

T1 - First principles theory of hyperfine interactions in spinels

T2 - ZnAl2O4

AU - Mitchell, Dale W.

AU - Sulaiman, Shukri B.

AU - Sahoo, N.

AU - Das, T. P.

AU - Potzel, W.

AU - Kalvius, G. M.

AU - Schiessl, W.

AU - Karzel, H.

AU - Steiner, M.

PY - 1993/3

Y1 - 1993/3

N2 - The nuclear quadrupole interactions of27Al and67Zn, both at the B-site in the spinel ZnAl2O4 have been studied using the Hartree-Fock cluster procedure including the influence of the ions outside the cluster. The theoretical value -3.85 MHz of e2qQ for27Al is in very good a agreement with the experimental value of 3.68 MHz (sign undetermined). For67Zn at the Al site the theoretical value is -8.26 MHz in reasonable agreement with the experimental value of -11.34 MHz indicating that lattice distortion effects associated with Zn as an impurity at the Al site are relatively small.

AB - The nuclear quadrupole interactions of27Al and67Zn, both at the B-site in the spinel ZnAl2O4 have been studied using the Hartree-Fock cluster procedure including the influence of the ions outside the cluster. The theoretical value -3.85 MHz of e2qQ for27Al is in very good a agreement with the experimental value of 3.68 MHz (sign undetermined). For67Zn at the Al site the theoretical value is -8.26 MHz in reasonable agreement with the experimental value of -11.34 MHz indicating that lattice distortion effects associated with Zn as an impurity at the Al site are relatively small.

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ER -

First principles theory of hyperfine interactions in spinels: ZnAl₂O₄

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