Hartree-Fock cluster investigation of Zn67 nuclear quadrupole interaction in zinc oxide

Dale W. Mitchell; S. B. Sulaiman; N. Sahoo; T. P. Das; W. Potzel; G. M. Kalvius

doi:10.1103/PhysRevB.44.6728

Hartree-Fock cluster investigation of Zn67 nuclear quadrupole interaction in zinc oxide

Dale W. Mitchell, S. B. Sulaiman, N. Sahoo, T. P. Das, W. Potzel, G. M. Kalvius

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Abstract

The nuclear quadrupole interaction of Zn67 in the wurtzite structure for ZnO has been studied by the Hartree-Fock cluster procedure including the influence of lattice charges outside the chosen cluster. The nature of convergence of the electric-field gradient with the choice of basis set was studied and it was found important to have a flexible p basis set for oxygen. Additionally, the results using basis sets from neutral oxygen and O2- in a Watson sphere were found to be of comparable magnitude. Our calculated value for the quadrupole coupling constant agrees very well with experiment.

Original language	English (US)
Pages (from-to)	6728-6730
Number of pages	3
Journal	Physical Review B
Volume	44
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.44.6728
State	Published - 1991
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics

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10.1103/PhysRevB.44.6728

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title = "Hartree-Fock cluster investigation of Zn67 nuclear quadrupole interaction in zinc oxide",

abstract = "The nuclear quadrupole interaction of Zn67 in the wurtzite structure for ZnO has been studied by the Hartree-Fock cluster procedure including the influence of lattice charges outside the chosen cluster. The nature of convergence of the electric-field gradient with the choice of basis set was studied and it was found important to have a flexible p basis set for oxygen. Additionally, the results using basis sets from neutral oxygen and O2- in a Watson sphere were found to be of comparable magnitude. Our calculated value for the quadrupole coupling constant agrees very well with experiment.",

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AU - Sulaiman, S. B.

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AU - Das, T. P.

AU - Potzel, W.

AU - Kalvius, G. M.

PY - 1991

Y1 - 1991

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AB - The nuclear quadrupole interaction of Zn67 in the wurtzite structure for ZnO has been studied by the Hartree-Fock cluster procedure including the influence of lattice charges outside the chosen cluster. The nature of convergence of the electric-field gradient with the choice of basis set was studied and it was found important to have a flexible p basis set for oxygen. Additionally, the results using basis sets from neutral oxygen and O2- in a Watson sphere were found to be of comparable magnitude. Our calculated value for the quadrupole coupling constant agrees very well with experiment.

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Hartree-Fock cluster investigation of Zn67 nuclear quadrupole interaction in zinc oxide

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