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材料导报  2022, Vol. 36 Issue (Z1): 21090275-5    
  无机非金属及其复合材料 |
过渡金属元素(X=Cr, Mn, Co, Ni, Zn, Zr, Nb, Ta)掺杂立方BaTiO3的电子结构及光学性质的第一性原理研究
徐良玉, 黄福祥, 龙敏, 邓鸿元, 陈剑
重庆理工大学材料科学与工程学院,重庆 400054
First Principles Study on Electronic Structure and Optical Properties of Transition Metal Elements (X=Cr,Mn,Co,Ni,Zn,Zr,Nb,Ta) Doped Cubic BaTiO3
XU Liangyu, HUANG Fuxiang, LONG Min, DENG Hongyuan, CHEN Jian
School of Materials Science and Engineering,Chongqing University of Technology, Chongqing 400054, China
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摘要 本工作通过密度泛函理论(DFT)的第一性原理方法研究了过渡金属元素(X=Cr, Mn, Co, Ni, Zn, Zr, Nb, Ta)掺杂立方相BaTiO3的电子结构和光学性质。结果表明:掺杂Cr、Mn、Nb、Ta原子后,禁带宽度消失,体系导带底部向低能方向移动,费米能级穿过导带,体现出n型半导体的特征;掺杂Co、Ni和Zn原子后,禁带宽度消失,体系价带顶部向高能方向移动,费米能级穿过价带,体现出p型半导体的特征。在光学性质上,入射光为零的情况下未掺杂BaTiO3的静态介电常数为6.464,掺杂低浓度的Cr、Mn、Co、Ni、Zn后,静态介电常数增大;掺杂低浓度的Zr、Nb、Ta后,静态介电常数减小。
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徐良玉
黄福祥
龙敏
邓鸿元
陈剑
关键词:  第一性原理  BaTiO3  电子结构  光学性质    
Abstract: In this work, the electronic structure and optical properties of transition metal elements (X=Cr, Mn, Co, Ni, Zn, Zr, Nb, TA) doped cubic BaTiO3 are studied by the first principle method of density functional theory (DFT). The results show that after doping Cr, Mn, Nb and Ta atoms, the band-gap disappears, the bottom of the conduction band moves to the low energy direction, and the Fermi level passes through the conduction band, reflecting the characteristics of n-type semiconductor; after doping Co, Ni and Zn atoms, the band-gap disappears, the top of the valence band moves towards the high energy direction, and the Fermi level passes through the valence band, reflecting the characteristics of p-type semiconductors. In terms of optical properties, when the incident light is zero, the static dielectric constant of undoped BaTiO3 is 6.464. after doping low concentrations of Cr, Mn, Co, Ni and Zn, the static dielectric constant increases; after doping low concentrations of Zr, Nb and Ta, the static dielectric constant decreases.
Key words:  first principles    BaTiO3    electronic structure    optical properties
出版日期:  2022-06-05      发布日期:  2022-06-08
ZTFLH:  TB34  
基金资助: 重庆市高等学校“十三五”市级重点学科(0109180712)
通讯作者:  Alice_xly0301@163.com   
作者简介:  徐良玉,2018年6月毕业于浙江工商大学食品与生物工程学院,获得理学学士学位。现为重庆理工大学材料科学与工程学院硕士研究生,在黄福祥教授的指导下进行研究。目前主要研究领域为先进功能材料的理论研究。
黄福祥,重庆理工大学材料科学与工程学院教授、硕士研究生导师。1985年7月本科毕业于重庆大学材料科学与工程学院,2003年7月获得清华大学材料学专业博士学位。近年来,主要研究的领域涉及金属功能材料、材料计算学、材料表面与界面分析等,在国内外重要期刊如Scripta Materialia等发表论文120余篇,发表论文共被引用200余次。
引用本文:    
徐良玉, 黄福祥, 龙敏, 邓鸿元, 陈剑. 过渡金属元素(X=Cr, Mn, Co, Ni, Zn, Zr, Nb, Ta)掺杂立方BaTiO3的电子结构及光学性质的第一性原理研究[J]. 材料导报, 2022, 36(Z1): 21090275-5.
XU Liangyu, HUANG Fuxiang, LONG Min, DENG Hongyuan, CHEN Jian. First Principles Study on Electronic Structure and Optical Properties of Transition Metal Elements (X=Cr,Mn,Co,Ni,Zn,Zr,Nb,Ta) Doped Cubic BaTiO3. Materials Reports, 2022, 36(Z1): 21090275-5.
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http://www.mater-rep.com/CN/  或          http://www.mater-rep.com/CN/Y2022/V36/IZ1/21090275
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