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Correlation and nuclear distortion effects of Cr-substituted ZnSe

机译:Cr取代的ZnSe的相关性和核畸变效应

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There is a great deal of interest in the effect of the correlation and effect of the atomic distortion in materials with a metallic intermediate band.This band,situated within the semiconductor band gaps,would be split,thus creating two bands,a full one below the Fermi energy and an empty one above it,i.e.,a metal-insulator transition.This basic electronic band structure corresponds to intermediate band materials and is characteristic of transparent-conducting oxides,up and down converters,and intermediate band solar cells.A sufficiently high density of Cr in ZnSe substituting the Zn atoms leads to a microscopic intermediate band,in which these effects will be analyzed.A Hubbard term has been included to improve the description of the many-body effect.This term modifies the bandwidth of the intermediate band,the Fermi energy,and breaks the orbital-occupation degeneracy.From the results,the intermediate band is not split within the range of Hubbard term values analyzed and for Cr substituting Zn from 0.463% to 3.125% of Cr atomic concentration.
机译:带有金属中间带的材料中的原子畸变的相关性和效应引起了人们的极大兴趣。该带位于半导体带隙之内,将被分裂,从而形成两个带,下面有一个完整的带费米能量及其上方的空能量,即金属-绝缘体的过渡。这种基本的电子能带结构对应于中能带材料,具有透明导电氧化物,上变频器和下变频器以及中能太阳能电池的特征。 ZnSe中高浓度的Cr取代Zn原子会产生微观的中间带,将在其中分析这些效应。已包括Hubbard术语以改善对多体效应的描述。该术语修改了中间体的带宽结果表明,在分析的Hubbard项值范围内以及Cr替代条件下,中间带没有分裂将Zn从Cr原子浓度的0.463%调整为3.125%。

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