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• W70684619 abstract "We use a modified Becke–Johnson (mBJ) exchange plus local density approximation correlation functional within the density functional theory (DFT) [semi-local, orbital-independent, producing accurate semiconductor gaps, see Tran and Blaha, Phys. Rev. Lett., 102 (2009) 226401] to investigate the electronic structures of CdCr2S4 and CdCr2Se4 as two ferromagnetic semiconductors. Our results show that mBJ makes the empty Cr d-eg character bands higher by about 1.1 eV for CdCr2S4 and 0.7 eV for CdCr2Se4 for the majority-spin channel with respect to the generalized gradient approximation (GGA). For the minority-spin channel, mBJ raises the Cr d character bands by about 0.8 eV for CdCr2S4 and CdCr2Se4. The mBJ gap is enhanced by about 104% for CdCr2S4 and 170% for CdCr2Se4 compared to GGA results, and is consistent with experiment in both of the cases. Our mBJ dielectric functions and the zero frequency refractive index n(0) for CdCr2S4 and CdCr2Se4 are also consistent with experimental results available. The improved DFT results can be understood in terms of mBJ-enhanced spin exchange splitting and the reduced band width of Cr d character bands." @default.
• W70684619 created "2016-06-24" @default.
• W70684619 creator A5015492743 @default.
• W70684619 creator A5073174130 @default.
• W70684619 date "2012-08-01" @default.
• W70684619 modified "2023-09-27" @default.
• W70684619 title "Energy gaps and optical properties of ferromagnetic semiconductors and : Improved density-functional-theory study" @default.
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• W70684619 doi "https://doi.org/10.1016/j.jmmm.2012.01.037" @default.
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