Theory of copper hyperfine interactions in the La2CuO4 system

S. B. Sulaiman; N. Sahoo; T. P. Das; O. Donzelli; E. Torikai; K. Nagamine

doi:10.1103/PhysRevB.44.7028

Theory of copper hyperfine interactions in the La2CuO4 system

S. B. Sulaiman, N. Sahoo, T. P. Das, O. Donzelli, E. Torikai, K. Nagamine

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Abstract

The unrestricted Hartree-Fock cluster procedure is used to study the electronic structure of La2CuO4 and obtain the Cu63 quadrupole coupling constant and asymmetry parameter of 88.4 MHz and 0.04, respectively, in satisfactory agreement with experiment. A magnetic hyperfine field of 105.2 kG is obtained at the Cu63 nucleus, as compared to 78.78 kG from experiment. The effective charges on copper and oxygen ions and the mixing of copper and planar oxygen orbitals in the wave functions suggest significant covalent bonding between them. The magnetic moment on the copper ion is reduced by the influence of the covalency effect and will be compared with experiment.

Original language	English (US)
Pages (from-to)	7028-7033
Number of pages	6
Journal	Physical Review B
Volume	44
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.44.7028
State	Published - 1991
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics

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10.1103/PhysRevB.44.7028

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abstract = "The unrestricted Hartree-Fock cluster procedure is used to study the electronic structure of La2CuO4 and obtain the Cu63 quadrupole coupling constant and asymmetry parameter of 88.4 MHz and 0.04, respectively, in satisfactory agreement with experiment. A magnetic hyperfine field of 105.2 kG is obtained at the Cu63 nucleus, as compared to 78.78 kG from experiment. The effective charges on copper and oxygen ions and the mixing of copper and planar oxygen orbitals in the wave functions suggest significant covalent bonding between them. The magnetic moment on the copper ion is reduced by the influence of the covalency effect and will be compared with experiment.",

author = "Sulaiman, {S. B.} and N. Sahoo and Das, {T. P.} and O. Donzelli and E. Torikai and K. Nagamine",

year = "1991",

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AU - Sulaiman, S. B.

AU - Sahoo, N.

AU - Das, T. P.

AU - Donzelli, O.

AU - Torikai, E.

AU - Nagamine, K.

PY - 1991

Y1 - 1991

N2 - The unrestricted Hartree-Fock cluster procedure is used to study the electronic structure of La2CuO4 and obtain the Cu63 quadrupole coupling constant and asymmetry parameter of 88.4 MHz and 0.04, respectively, in satisfactory agreement with experiment. A magnetic hyperfine field of 105.2 kG is obtained at the Cu63 nucleus, as compared to 78.78 kG from experiment. The effective charges on copper and oxygen ions and the mixing of copper and planar oxygen orbitals in the wave functions suggest significant covalent bonding between them. The magnetic moment on the copper ion is reduced by the influence of the covalency effect and will be compared with experiment.

AB - The unrestricted Hartree-Fock cluster procedure is used to study the electronic structure of La2CuO4 and obtain the Cu63 quadrupole coupling constant and asymmetry parameter of 88.4 MHz and 0.04, respectively, in satisfactory agreement with experiment. A magnetic hyperfine field of 105.2 kG is obtained at the Cu63 nucleus, as compared to 78.78 kG from experiment. The effective charges on copper and oxygen ions and the mixing of copper and planar oxygen orbitals in the wave functions suggest significant covalent bonding between them. The magnetic moment on the copper ion is reduced by the influence of the covalency effect and will be compared with experiment.

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Theory of copper hyperfine interactions in the La2CuO4 system

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