Structural, electronic and optical properties of cubic fluoroelpasolite Cs2NaYF6 by density functional theory
| Autor: | B. Bouhafs, A. Zitouni, S. Bentata, Z. Aziz, T. Lantri, B. Bouadjemi, A. Abbad, M. Houari, W. Benstaali, S. Haid |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Condensed matter physics Magnetic moment Wide-bandgap semiconductor General Physics and Astronomy 02 engineering and technology Dielectric 021001 nanoscience & nanotechnology 01 natural sciences 0103 physical sciences Density functional theory Local-density approximation 010306 general physics 0210 nano-technology Electronic band structure Absorption (electromagnetic radiation) Spin-½ |
| Zdroj: | Chinese Journal of Physics. 56:1756-1763 |
| ISSN: | 0577-9073 |
| DOI: | 10.1016/j.cjph.2018.05.004 |
| Popis: | First-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate the structural, electronic and optical properties of the cubic fluoroelpasolites Cs2NaYF6 within the local density approximation (LDA) and generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke–Johnson (mBJ) potential approximation is also used for calculating the electronic and optical properties of the material. We have analyzed the structural parameters, total and partial densities of states, dielectric functions, absorption and reflectivity. The results show that the band structure of the fluoroelpasolites Cs2NaYF6 has an insulating behavior for the two directions of spin and as a result there is no net magnetic moment. A wide band gap of 9.6 eV is obtained with mBJ-GGA, which allows the application of this material as X-ray storage phosphor materials and scintillators. |
| Databáze: | OpenAIRE |
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