Half-Metalicity in Fe doped HfO2

Abstract

This paper presents structural, electronic, optical and magnetic properties of pure and Fe doped cubic Hafnia (HfO2). We used mBJ potential within FP-LAPW approximation to compute these properties. The calculated values of band gap from relaxed atomic positions and lattice parameter is in good agreement with experimental band gap. The calculation indicates that the Fe doped compound is direct transition semiconductors with half-metallic property. With the increase of Fe-doping concentration, the Fermi level shifts towards valence band. The impurity may change the property of the bond formation to some extent, and make it to have metallic bond characteristic. The total magnetic moment is mainly due to 3d states of Fe atoms and small induced magnetic moment exists due to other nonmagnetic atom, with a magnetic moment of about 4.0 µB per Fe-dopant. We have also computed and interpreted the absorption spectrum corresponding to the imaginary part of dielectric function in the range 0-40 eV. The peaks are related to the transition of electrons, which indicates internal relationship between the electronic structures and optical properties. The absorption of visible light can be enhanced after Fe doping.