Artículos de revistas
Density functional theory study of Fe(3)Ga
Fecha
2011Registro en:
JOURNAL OF APPLIED PHYSICS, v.109, n.3, 2011
0021-8979
10.1063/1.3525609
Autor
PADUANI, C.
Nunes, Cristina Bormio
Institución
Resumen
First-principles scalar relativistic calculations in supercells of 16 atoms are used to represent disordered B2 ordering of Fe(3)Ga in order to observe the effect of Ga-Ga pairs on the electronic structure of this alloy. From a comparison with pure bcc Fe it is observed that the energy position and occupation of e(g) and t(2g) states are largely affected by the Ga-Ga pairs and strengthened intraplane interactions takes place. The results show that a larger hybridization of the conduction band is in the source of the magnetostriction enhancement experimentally observed in Galfenol. (C) 2011 American Institute of Physics. [doi:10.1063/1.3525609]