Densities of states in Fe-doped III-V semiconductors: a first-principles study

Abstract

The electronic structures of Fe-doped III-V semiconductors were studied by first-principles supercell calculation. It was found that their electronic structures are basically the same as those of Mn-doped ones except that the extra electron of Fe compared to Mn occupies either majority-spin $p$-$d$ hybridized antibonding states ($t_{a,\uparrow }$) or minority-spin $e$ states ($e_{\downarrow }$) and that the center of gravity of the $d$ partial density of states is higher for Fe than for Mn. The present calculations suggest that ferromagnetism appears when the $e_{\downarrow }$ states start to be occupied. The band splitting due to $s$-$d$ hybridization was found to be significantly smaller than the one due to $p$-$d$ hybridization. This indicates that the $s,p$-$d$ exchange interaction is not responsible for the high-temperature ferromagnetism of the Fe-doped ferromagnetic semiconductors even in $n$-type compounds.

References in corpus (8)

• Theory of ferromagnetic (III,Mn)V semiconductors
• Magnetic and electronic transport percolation in epitaxial GeMn films
• Observation of spontaneous spin-splitting in the band structure of an n-type zinc-blende ferromagnetic semiconductor
• Electronic structure of the novel high-$T_{\mathrm{C}}$ ferromagnetic semiconductor (Ga,Fe)Sb: x-ray magnetic circular dichroism and resonance photoemission spectroscopy studies
• Robustness of ferromagnetism in (In,Fe)Sb diluted magnetic semiconductor to variation of charge carrier concentration and Fermi level position
• Nematicity of correlated systems driven by anisotropic chemical phase separation
• Magnetization process of the insulating ferromagnetic semiconductor (Al,Fe)Sb
• Impurity band conduction in group-IV ferromagnetic semiconductor Ge1-xFex with nanoscale fluctuations in Fe concentration

Cited by in corpus (3)

• Magnetization process of the insulating ferromagnetic semiconductor (Al,Fe)Sb
• Evolution of the Fe-3$d$ impurity band state as the origin of high Curie temperature in p-type ferromagnetic semiconductor (Ga,Fe)Sb
• Development of magnetism in Fe-doped magnetic semiconductors: Resonant photoemission and x-ray magnetic circular dichroism studies of (Ga,Fe)As