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Electronic and Magnetic Structure of B.C.C. FeMn Alloys
Author(s) -
Elzain M. E.,
Yousif A. A.
Publication year - 1993
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221780222
Subject(s) - magnetic moment , paramagnetism , k nearest neighbors algorithm , hyperfine structure , electronic structure , atom (system on chip) , condensed matter physics , coupling (piping) , atomic physics , materials science , chemistry , physics , metallurgy , artificial intelligence , computer science , embedded system
The first principle discrete variational method in the local density approximation is employed to calculate the electronic and magnetic properties of 15‐atom clusters representing b.c.c. FeMn alloys. The occupation numbers and local densities of states are found to be unaffected by alloying in the case of paramagnetic clusters. When spin polarization is included the local magnetic moments at Fe sites are found to depend on the number of neighbouring Mn atoms and the FeMn coupling. The local moment components E g and T 2g at a site show different orientations. This is explained in terms of coupling T 2g moments to nearest neighbours and of E g moments to next‐nearest neighbours. The average magnetic moment and hyperfine field were calculated and compared with experimental data.