First Principles Study on the Formation of Yttrium Nitride in Cubic and Hexagonal Phases

G. Soto, M. G. Moreno-Armenta, A. Reyes-Serrato

We have studied the formation of yttrium nitride in which the Y-atoms were arranged in two common close-packed stacking: The AB-stacking (hcp-symmetry) is the ground state of metal…