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- W1969598233 abstract "Abstract This paper presents the results of our calculation of nuclear quadrupole coupling constant (NQCC) of 69,71Ga and 14N on wurtzite GaN crystal using the Hartree-Fock Roothaan Molecular Cluster procedure. We employed Ga4N4H18 cluster as well as the (GaN4)9− and the (NGa4)9+ clusters surrounded by 1160 external Ga3+ and N3− ions in 15 A radius lattice to simulate the covalent bonding and ionic bonding among the constituent atoms in the solid-state system and to calculate the electronic structure and the associated nuclear quadrupole interaction properties of 14N and 69,71Ga. The nuclear quadrupole coupling constant (NQCC) e2qQ/h for 69Ga with a value of its Q as 0.168 barns was found to be 2.98 MHz in the (GaN4)9− cluster and 34.43 MHz in the Ga4N4H18 cluster. The e2qQ/h for the 14N in the (NGa4)9+ cluster representing the ionic bonding was found to be 0.0303 MHz using the nuclear quadrupole moment of 14N nucleus as 0.0193 barns. The calculated NQI parameters from the (GaN4)9− and the (NGa4)9+ clusters agree well with the experimental values indicating the existence of the significant ionic bonding between the constituent atoms in the solid-state system." @default.
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- W1969598233 date "2008-07-01" @default.
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- W1969598233 title "Ab initio calculations on nuclear quadrupole interactions of 69,71Ga and 14N nuclei in GaN of ionic crystal" @default.
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- W1969598233 doi "https://doi.org/10.1016/j.physb.2007.11.036" @default.
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