Abstract
In the present work, we have carried out an extensive first-principles study of Re doped C14, C15 and C36 type NbCo2 Laves phases, respectively. The geometric optimized lattice constants of Laves phases decrease as Re replaces Nb site, while increase as Re replaces Co site. The binding energy and the formation energy indicate that Re will promote the formation of Laves phases. The results of electronic properties (density of states and charge density difference) reveal that Re has a strong bond with its NN (nearest neighborhood) Co and NN Nb atoms, which were mainly attributed to the d-d hybridization. Besides, as Re doping Co site, the increase of charge density between Re and its NN atoms indicates that Re prefers to occupy the Co site.
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