Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1813073 | Physica B: Condensed Matter | 2008 | 5 Pages |
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)9â and the (NGa4)9+ clusters surrounded by 1160 external Ga3+ and N3â ions in 15Â Ã
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 0.168Â barns was found to be 2.98Â MHz in the (GaN4)9â cluster and 34.43Â MHz in the Ga4N4H18 cluster. The e2qQ/h for the 14N in the (NGa4)9+ cluster representing the ionic bonding was found to be 0.0303Â MHz using the nuclear quadrupole moment of 14N nucleus as 0.0193Â barns. The calculated NQI parameters from the (GaN4)9â 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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Junho Jeong, S.H. Choh, N. Sahoo, T.P. Das,