First-principles calculations of electronic and optical properties of Mn-doped cubic HfO2

Abstract

First-principles calculations based on DFT+U were performed on electronic and optical properties of Mn-doped cubic HfO2. When Hf is replaced by Mn in cubic HfO2, a band gap (Eg) reduction is observed and an obvious increase at the top of valence band make the width of valence band broader by ∼7%. In the majority spin, the states near the Fermi level are attributed to Mn 3d states with a strong admixture of O 2p states, which results in a half-metallic ferromagnetism (HMF) behavior of the system and may be the reason to cause the band gap reduction. By Mn doping, it is found an obvious increase of refractive index, and also a new steep absorption peaks at lower energy region ∼2.8eV, which can be used for photo absorption applications.