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- W1914018045 abstract "The electronic and optical properties of MgV 0.125 Al 1.875 O 4 are investigated by use of the first principle. The calculated results indicate that the V -doped compound is semiconductor with a small gap 0.2102eV. It is concluded that the doping element V has specific rule in the MgAl 2 O 4 spinel, which leads it showing finite value DOS at the Fermi level and makes the total DOS gaps smaller than that of MgAl 2 O 4 . In MgV 0.125 Al 1.875 O 4 , the influencing factor on the optical process is that the 3d orbitals of V ion are highly localized and the part of 3d bands well incorporate into the conduction band, which very benefit to charge transfer transitions between O 2 p orbitals to the hybridized V 3 d orbitals near the conduction band. The absorption intensifies in the visible zone due to the V doping. The charge-transfer transitions around 282nm and 433nm between V and O are attributed to the optical excitation and deexcitation process, respectively, in agreement with experimental observations." @default.
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- W1914018045 date "2009-03-20" @default.
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- W1914018045 title "ELECTRONIC AND OPTICAL PROPERTIES OF MgV0.125Al1.875O4 BY FIRST PRINCIPLES" @default.
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- W1914018045 doi "https://doi.org/10.1142/s0217979209061494" @default.
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