Pressure-induced metal-insulator transition and absence of magnetic order in FeGa3 from a first-principles study

ABSTRACT: The intermetallic compound FeGa3 is a narrow-gap semiconductor with a measured gap between 0.2 and 0.6 eV. The presence of iron d states on the top of the valence band and on the bottom of the conduction band, together with its moderate electronic correlation (U/W ∼ 0.6), have led to the q...