Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8001326 | Journal of Alloys and Compounds | 2014 | 4 Pages |
Abstract
First-principles calculations based on DFTÂ +Â 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 â¼7%. 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 â¼2.8Â eV, which can be used for photo absorption applications.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Yu-Fen Zhang, Hao Ren, Zhi-Tao Hou, Cheng Wang, Shuai Zhao,