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Abstract
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| A study of the electronic properties and correlation effects of Cr in ZnSe using first principles is presented. These materials have potential technological applications for mid-infrared lasers, solar cells and spintronics. They have an intermediate band in the host semiconductor band gap with the Fermi energy located within this intermediate band for a sufficiently high density of Cr substituting the Zn atoms. An analysis of the electronic properties is carried out using the local density approximation with a Hubbard term to improve the description of this intermediate band. The main effects when the Hubbard term is included are an increase in the bandwidth and the modification of the relative composition of the d and p Cr transition metal orbitals. From the results, the intermediate band is not split, creating two bands, for the Hubbard term between 0 and 9 eV. The relaxing of the atomic configurations causes a slight increase in the intermediate bandwidth and a decrease in the gaps. The effect of the correlation is lower than for other zinc chalcogenides doped with Cr. | |
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International
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Si |
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JCR
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Si |
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Title
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J PHYS-CONDENS MAT |
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ISBN
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0953-8984 |
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Impact factor JCR
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1,886 |
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Impact info
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Volume
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16 |
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Journal number
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46 |
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From page
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4662 |
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To page
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Month
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SIN MES |
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Ranking
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