Magnetic structure and Fe moment distribution in rare-earth iron intermetallic compounds by first-principles calculations

Abstract The magnetic properties and Fe moment distributions in a variety of rare-earth Fe compounds are studied by first-principles spin-polarized calculations. Examples are Y2Fe14B, Nd2Fe14B, Y2Fe17, Nd2Fe17, Nd3Fe29 and most recently, Nd5Fe17 phases. Also studied are substitutions by transition metal and metalloid elements, and by doping with C or N in some of these compounds. The newly discovered Nd5Fe17 phase with a Curie temperature above 500 K is particularly interesting because of its complex structure. It has 14 different Fe sites and seven different Nd sites of varying local coordination and nearest-neighbor distances. Based on the results of calculations on Nd5Fe17 and Nd3Fe29 phases, it is concluded that Fe moments on individual sites correlate more with the number of nearest-neighbor Fe atoms and less with the average distance of Fe–Fe separations.