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

Abstract

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 question of whether there is magnetic order in this compound. We have examined the possible presence of magnetism in FeGa3 as well as its electronic structure at high pressures, using the density functional theory (DFT) + U method with the intermediated double-counting scheme. We have found that for an optimized value of the Yukawa screening length λ, there is no magnetic moment on the iron ions (μ = 0), implying that FeGa3 is nonmagnetic. We have also found that around a pressure of 25 GPa a metal-insulator transition takes place.