JOURNAL OF SHANDONG UNIVERSITY (ENGINEERING SCIENCE) ›› 2014, Vol. 44 ›› Issue (4): 84-89.doi: 10.6040/j.issn.1672-3961.9.2014.001

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First-principles study of electronic and optical properties of Mn-doped cubic ZrO2

ZHANG Yufen1, HOU Zhitao2, REN Hao1, ZHAO Shuai1, WANG Cheng1   

  1. 1. School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, Shandong, China;
    2. Cooperation Development Department, Shandong University, Jinan 250100, Shandong, China
  • Received:2014-03-25 Revised:2014-06-26 Published:2014-03-25

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Abstract: First-principles calculations based on DFT+U were performed on electronic and optical properties of Mn-doped cubic ZrO2. When Zr was replaced by Mn in cubic ZrO2, the density of states spectra showed that a band gap reduction was observed and an obvious increase at the top of valence band could make the width of valence band broader by about ～5%. In the majority spin, the states near the Fermi level were attributed to Mn 3 d states with a strong admixture of O 2p states, which resulted in a half-metallic ferromagnetism behavior of the system and may be the reason to cause the band gap reduction. By Mn doping, it found that there was an obvious increase of refractive index, and there was also a new steep absorption peak at lower energy region around 2.8 eV, which could be used for photo absorption applications. The ferromagnetism in Mn-doped system was explained by Zener's double exchange mechanism for ferromagnetism as in other compounds, and the probable relations between electronic structure and optical properties were also found out.

Key words: DFT, electronic property, optical property, Mn doping, cubic ZrO2, ferromagnetism

CLC Number: 

  • O48
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