Abstract
ABSTRACT Geometric optimizations and calculations of GdGa 7 N 8 cluster were performed by a DMoL program using spin-polarized density functional theory (DFT). The binding energy, HOMO-LUMO gap, Mulliken charge and bonding characteristics were computed and analyzed. It is found that the Gadolinium substituting the Gallium would make the bonds between itself and neighboring atoms longer than that of the undoped cluster. The magnetic moment of GdGa 7 N 8 was found to be 7 B . And most of the magnetic moment was focused on the Gd atom owing to its half-filled 4f-shell. Keywords: Magnetic properties, density functional theory, spin moment, Gadolinium 1. INTRODUCTION Significant attention has been attracted on the magnetic properties of Gd-doped GaN, since S. Dhar et al.observed an unprecedented magnetic moment in Gd-doped epitaxial GaN la yers. The average value of the magnetic moment per Gd atom was found to be as high as 4000 Bohr magnetons ( B ). 1, 2 The material was also found to exhibit ferromagnetism above room temperature even with a Gd concentration less than 10
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