A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2017; you can also visit the original URL.
The file type is
relationships, crystal structures, and electronic and magnetic properties. Here we present a systematic density functional theory (DFT) study on these transition metal nitrides, assessing both the I-M 4 N phase and the II-M 4 N phase, which differ in ordering of the N atoms within the face-centered cubic (FCC) framework of metal atoms. The calculations showed that for M ¼ Mn, Fe, Co and Cu, the I-M 4 N phases with perfect metal sub-lattices are favored, while for M ¼ Sc-Cr, and Ni, the II-M 4 Ndoi:10.1039/c3ra47385f fatcat:f5evaomy7zghnjbs4a2w3u7q6q