Materials Reports 2022, Vol. 36 Issue (Z1): 21090275-5 |
INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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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
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School of Materials Science and Engineering,Chongqing University of Technology, Chongqing 400054, China |
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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.
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Published: 05 June 2022
Online: 2022-06-08
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Fund:Key Disciplines of Chongqing Colleges and Universities in the 13th Five Year Plan (0109180712). |
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Cite this article: |
XU Liangyu,HUANG Fuxiang,LONG Min, et al. 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[J]. Materials Reports,
2022, 36(Z1): 21090275-5.
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URL: |
http://www.mater-rep.com/EN/ OR http://www.mater-rep.com/EN/Y2022/V36/IZ1/21090275 |
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