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首页> 外文期刊>RSC Advances >First principles study of ferroelectric hexagonal compounds RInO3 (R = Dy, Er, and Ho): electronic structure, optical and dielectric properties
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First principles study of ferroelectric hexagonal compounds RInO3 (R = Dy, Er, and Ho): electronic structure, optical and dielectric properties

机译：铁电六边形化合物Rino3（R = Dy，ER和HO）研究的第一原理研究：电子结构，光学和介电性能

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摘要

The 4f-shell electrons of rare-earth ion R have a certain influence on both the electrical and optical properties of RInO3. We have studied the electronic structures, optical and dielectric properties of hexagonal compounds RInO3 (R = Dy, Ho, and Er) by performing first principles calculations. After optimization, the lattice parameters are in great agreement with the experiment with an error within 1%. Band structure calculations reveal decreasing band gaps with the increase of atomic number, yielding the highest conductivity for ErInO3, which has the smallest band gap in the present study. We have calculated the density of states of RInO3 and characterized the displacement of In and O. The dielectric properties and ionic contribution have been calculated and a detailed comparison has been made on the dielectric function including the static dielectric tensor. The absorption coefficient, the reflectivity, the refractive index, the conductivity and the electron energy-loss spectrum of hexagonal DyInO3, HoInO3 and DyInO3 have been calculated and analyzed.
机译：稀土离子R的4F壳体电子对Rino3的电气和光学性质具有一定的影响。通过执行第一原理计算，研究了六边形化合物Rino3（R = Dy，HO和ER）的电子结构，光学和介电性能。优化后，晶格参数与实验非常一致，误差在1％以内。带结构计算揭示了随着原子序数的增加而降低的带隙，从而产生了erino3的最高导电性，这在本研究中具有最小的带隙。我们已经计算了RINO3的状态的密度，并表征了IN和O的位移。已经计算了介电性能和离子贡献，并且已经对包括静电介电张量的介质功能进行了详细的比较。已经计算和分析了吸收系数，反射率，反射率，折射率，六方麦基诺3，Hoino3和Dyino3的电子能损失光谱。

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  • 来源
    《RSC Advances》 |2020年第7期|共7页
  • 作者

    Yu Yifei; Lin Na; Haoyuan Wang; Xu Ran; Ren Hao; Zhao Xian;

  • 作者单位

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Shandong Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Shandong Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Shandong Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Shandong Peoples R China;

    China Univ Petr East China Ctr Bioengn &

    Biotechnol State Key Lab Heavy Oil Proc Qingdao 266580 Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Shandong Peoples R China;

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