The electronic and optical properties of β-CdCr2O4 were studied through a periodic spin-polarized Density Functional Theory scheme using a hybrid PBE-type functional. Energy bands reveal the spin-selective semiconductor nature of this crystalline phase, which presents two different band gaps for the spin-up and spin-down states, 1.87 eV and 3.25 eV respectively. From the analysis of the density of states (DOS), it is found that the main contributions around the Fermi level arise from Cr and O atoms, but particularly from the triple degenerate t2g spin-up orbitals associated to Cr1 atom. Furthermore, the dielectric function reported here shows that the optical absorption properties of this material are anisotropic, in agreement with the behavior shown by band structure data.
Bibliographical noteFunding Information:
RNG acknowledges computational support from ACARUS at Universidad de Sonora. A.D. thanks PAPIIT-UNAM project IN103016. D.H.G. acknowledges Departamento de Supercómputo-UNAM for technical support.
© 2018 Elsevier B.V.
- Density functional theory
- Hybrid functionals
- Mordenite half-semiconductors
- Optical properties
- Spinel structure