Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2

MBJ Related Abstracts

2 Electronic and Optical Properties of Orthorhombic NdMnO3 with the Modified Becke-Johnson Potential

Authors: B. Bouadjemi, S. Bentata, T. Lantri, A. Abbad, W. Benstaali, A. Zitouni, S. Cherid


We investigate the electronic structure, magnetic and optical properties of the orthorhombic NdMnO3 through density-functional-theory (DFT) calculations using both generalized gradient approximation GGA and GGA+U approaches, the exchange and correlation effects are taken into account by an orbital independent modified Becke Johnson (MBJ). The predicted band gaps using the MBJ exchange approximation show a significant improvement over previous theoretical work with the common GGA and GGA+U very closer to the experimental results. Band gap dependent optical parameters like dielectric constant, index of refraction, absorption coefficient, reflectivity and conductivity are calculated and analyzed. We find that when using MBJ we have obtained better results for band gap of NdMnO3 than in the case of GGA and GGA+U. The values of band gap founded in this work by MBJ are in a very good agreement with corresponding experimental values compared to other calculations. This comprehensive theoretical study of the optoelectronic properties predicts that this material can be effectively used in optical devices.

Keywords: Optoelectronic, dft, Optical Properties, absorption coefficient, strong correlation, MBJ, orthorhombic NdMnO3

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1 Electronic, Magnetic and Optic Properties in Halide Perovskites CsPbX3 (X= F, Cl, I)

Authors: B. Bouadjemi, S. Bentata, T. Lantri, Souidi Amel, W.Bensaali, A. Zitouni, Z. Aziz


We performed first-principle calculations, the full-potential linearized augmented plane wave (FP-LAPW) method is used to calculate structural, optoelectronic and magnetic properties of cubic halide perovskites CsPbX3 (X= F,I). We employed for this study the GGA approach and for exchange is modeled using the modified Becke-Johnson (mBJ) potential to predicting the accurate band gap of these materials. The optical properties (namely: the real and imaginary parts of dielectric functions, optical conductivities and absorption coefficient absorption make this halide perovskites promising materials for solar cells applications.

Keywords: Solar Cells, FP-LAPW, absorption coefficient, MBJ, halide perovskites, optoelectronic properties

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