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Electronic structures and optical properties of HfO2-TiO2 alloys studied by first-principles GGA + U approach

机译:第一性原理GGA + U法研究HfO2-TiO2合金的电子结构和光学性质

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摘要

The phase diagram of HfO2-TiO2 system shows that when Ti content is less than 33.0 mol%,HfO2-TiO2 system is monoclinic;when Ti content increases from 33.0 mol% to 52.0 mol%,it is orthorhombic;when Ti content reaches more than 52.0 mol%,it presents rutile phase.So,we choose the three phases of HfO2-TiO2 alloys with different Ti content values.The electronic structures and optical properties of monoclinic,orthorhombic and rutile phases of HfO2-TiO2 alloys are obtained by the first-principles generalized gradient approximation (GGA) + U approach,and the effects of Ti content and crystal structure on the electronic structures and optical properties of HfO2-TiO2 alloys are investigated.By introducing the Coulomb interactions of 5d orbitals on Hf atom (U1d),those of 3d orbitals on Ti atom (U2d),and those of 2p orbitals on O atom (Up) simultaneously,we can improve the calculation values of the band gaps,where U1d,U2d,and Up values are 8.0 eV,7.0 eV,and 6.0 eV for both the monoclinic phase and orthorhombic phase,and 8.0 eV,7.0 eV,and 3.5 eV for the rutile phase.The electronic structures and optical properties of the HfO2-TiO2 alloys calculated by GGA + U1d (U1d =8.0 eV) + U2d (U2d =7.0 eV) + UP (Up =6.0 eV or 3.5 eV) are compared with available experimental results.
机译:HfO2-TiO2体系的相图表明,当Ti含量小于33.0 mol%时,HfO2-TiO2体系为单斜晶;当Ti含量从33.0 mol%增加至52.0 mol%时,为斜方晶;当Ti含量大于31.0 mol。 52.0 mol%,呈现金红石相。因此,我们选择了Ti含量不同的HfO2-TiO2合金的三相。首先得到了HfO2-TiO2合金的单斜相,斜方晶相和金红石相的电子结构和光学性质。 -原理广义梯度近似(GGA)+ U方法,研究了Ti含量和晶体结构对HfO2-TiO2合金的电子结构和光学性能的影响。通过引入5d轨道与Hf原子(U1d)的库仑相互作用,同时在Ti原子上的3d轨道(U2d)和在O原子上的2p轨道(Up),我们可以改善带隙的计算值,其中U1d,U2d和Up值为8.0 eV,7.0 eV单斜相和正交相,金红石相分别为8.0 eV,7.0 eV和3.5 eV。通过GGA + U1d(U1d = 8.0 eV)+ U2d(U2d = 7.0 eV)+计算得到的HfO2-TiO2合金的电子结构和光学性质将UP(Up = 6.0 eV或3.5 eV)与可用的实验结果进行比较。

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  • 来源
    《中国物理:英文版》 |2018年第2期|510-515|共6页
  • 作者单位

    Center for Composite Materials and Structure, Harbin Institute of Technology, Harbin 150080, China;

    Center for Composite Materials and Structure, Harbin Institute of Technology, Harbin 150080, China;

    Center for Composite Materials and Structure, Harbin Institute of Technology, Harbin 150080, China;

    Center for Interdisciplinary Studies & Key Laboratory for Magnetism and Magnetic Materials of the MoE, Lanzhou University, Lanzhou 730000, China;

    Department of Applied Physics, Tokyo University of Science, Tokyo 125-8585, Japan;

  • 收录信息 中国科学引文数据库(CSCD);中国科技论文与引文数据库(CSTPCD);
  • 原文格式 PDF
  • 正文语种 eng
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