Electronic structure and optical properties of the new β-CdCr2O4 phase
| Autor: | Alvaro Posada-Amarillas, Roberto Núñez-González, Joel Antúnez-García, A. Durán, Donald H. Galvan |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
General Computer Science Band gap Fermi level General Physics and Astronomy 02 engineering and technology General Chemistry Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Computational Mathematics symbols.namesake Mechanics of Materials Phase (matter) 0103 physical sciences Atom Density of states symbols General Materials Science Density functional theory 010306 general physics 0210 nano-technology Electronic band structure |
| Zdroj: | Computational Materials Science. 150:405-410 |
| ISSN: | 0927-0256 |
| Popis: | 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 t 2 g 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. |
| Databáze: | OpenAIRE |
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