Mn掺杂c-ZrO2电子和光学性质的第一性原理研究

doi:10.6040/j.issn.1672-3961.9.2014.001

山东大学学报(工学版) ›› 2014, Vol. 44 ›› Issue (4): 84-89.doi: 10.6040/j.issn.1672-3961.9.2014.001

Mn掺杂c-ZrO₂电子和光学性质的第一性原理研究

张玉芬¹, 侯志涛², 任皞¹, 赵帅¹, 王成¹

1. 济南大学化学化工学院, 山东济南 250022;
2. 山东大学合作发展部, 山东济南 250100

收稿日期:2014-03-25 修回日期:2014-06-26 发布日期:2014-03-25
作者简介:张玉芬（1972-），女，山东荣成人，讲师，博士，主要研究方向为材料化学.E-mail：zhangyufen_zyf0924@163.com
基金资助:
国家自然科学基金资助项目（51074078）；山东省自然科学基金资助项目（ZR2010BM028）；济南大学博士基金资助项目（XBS0922）

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

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

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

摘要/Abstract

摘要： 基于DFT+U第一性原理计算，预测了过渡金属锰（Mn）掺杂立方氧化锆（c-ZrO₂）体系的电子和光学性质。当c-ZrO₂中的Zr原子被Mn原子取代后，体系的电子态密度图表明体系的带隙减小，同时价带顶的电子密度明显增加使得价带展宽约5%。在自旋向上通道中，费米面附近的电子密度源于Mn 3d电子与O 2p电子的强烈混合，使得掺杂体系具有半金属铁磁性能，这也可能是引起体系带隙减小的原因。本研究还表明，通过Mn掺杂，体系折射率明显增加，在约为2.8 eV 低能区域形成新的坡度陡峭的光吸收峰，这一发现使Mn掺杂c-ZrO₂用作光吸收材料成为可能。通过Zener双交换机制解释了体系的铁磁性能，该理论也曾用于解释其他化合物；同时也探讨了体系的电子结构和光学性质之间的联系。

关键词: 电子性质, 光学性质, 密度泛函理论, 铁磁性, c-ZrO₂, Mn掺杂

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

中图分类号:

张玉芬, 侯志涛, 任皞, 赵帅, 王成. Mn掺杂c-ZrO₂电子和光学性质的第一性原理研究[J]. 山东大学学报(工学版), 2014, 44(4): 84-89.

ZHANG Yufen, HOU Zhitao, REN Hao, ZHAO Shuai, WANG Cheng. First-principles study of electronic and optical properties of Mn-doped cubic ZrO₂[J]. JOURNAL OF SHANDONG UNIVERSITY (ENGINEERING SCIENCE), 2014, 44(4): 84-89.

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Mn掺杂c-ZrO₂电子和光学性质的第一性原理研究

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

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