On the magnetic properties and hyperfine fields in Fe-containing alloys: A theoretical study

摘要

In this work, WIEN2k package has been used to calculate the structural and magnetic characteristics, and the hyperfine fields in a series of 1:1 ordered iron binary alloys and intermetallics FeT (T = Ti, V, Cr, Mn, Co, Ni). This is done by solving Kohn-Sham equations using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. In the calculations, the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA) were used for comparison. The results were compared with other theoretical and experimental measurements. Based on our results, GGA is found to be better than the LSDA in evaluating the hyperfine fields. Also the hyperfine fields in the ordered phases were found to be smaller than the hyperfine fields in the disordered phases of the studied systems.