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Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure |
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| Authors: | Y Al-Douri H BaazizAli H Reshak |
| Institution: | a Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia b Physics Department, Faculty of Science University of M'sila, 28000 M'sila, Algeria c School of complex systems, FFWP-South Bohemia University, Nove Hrady 37333, Czech Republic d School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia |
| Abstract: | The structural, electronic and optical properties of beryllium chalcogenides BeS, BeSe and BeTe using the full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange-correlation energy within the local density approximation (LDA) and the generalized gradient approximation (GGA) are described. The Engel-Vosko (EVGGA) formalism is applied for electronic and optical properties. The structural parameters of our model and the transition pressure from zinc-blende (B3) to the NiAs (B8) phase are confirmed. It is found that these compounds have indirect band gaps except for BeTe in NiAs (B8) phase. The results of reflectivity, refractive index and optical dielectric functions of Be compounds are investigated. An agreement is found between our results and those of other theoretical calculations and the experimental data. |
| Keywords: | LAPW EVGGA Phase transition Chalcogenide |
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