Nickel-related defect in diamond: A tight-binding molecular-dynamics study

Structural, electronic, and magnetic properties of isolated Ni impurities at point defects and a dislocation core in diamond are investigated using tight-binding molecular-dynamics simulations. The results show the structural stabilization associated by lowering local symmetry in the cases of point defects. The segregation energies of Ni impurity for a substitutional site and for an interstitial site in the dislocation core are estimated to be in the same order within 0.2 eV. The local electronic density-of-states reveals that the gap states appeared by the insertion of Ni impurity are strongly localized around the Ni sites. Magnetic moments on neighboring C atoms are induced so as to screen the moment on the Ni atom except for the case of interstitial Ni impurity in which the total magnetic moment remains non-zero. Analyses indicate that localized atomic d states on the Ni atom and the p–d coupling between Ni and neighboring C atoms are responsible for the residual magnetic moment in the system with an interstitial Ni defect. In the other systems investigated, on the other hand, the bonding states between Ni impurity and its neighboring C atoms are dominated by the s–p coupling.