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RISS 인기검색어
- 검색키워드
- 저자 : Idrissi S. (검색결과 2 건)
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Study of the solar perovskites: XZnF3 (X = Ag, Li or Na) by DFT and TDDFT methods
Idrissi S.,Mounkachi O.,Bahmad L.,Benyoussef A. 한국세라믹학회 2023 한국세라믹학회지 Vol.60 No.2
In this work, we have applied the density functional theory (DFT) and time-dependent density-functional theory (TDDFT) to study and discuss the different properties of the inorganic perovskites XZnF3 (X = Ag, Li or Na). In fact, we have presented the structural, electronic and optical properties of the Halide Perovskite XZnF3 (X = Ag, Li or Na). Such materials are in great demand for solar cell uses. To conduct this study, we have applied the Quantum Espresso package using the two methods: GGA–PBE and GGA–PBESol. The different lattice parameter a (Å) values have been used to deduce the energy optimum of the perovskites XZnF3 (X = Ag, Li or Na). Besides, the total and partial density of states (DOS) and the band structure of these materials have been illustrated for the two situations: in the presence and the absence of the Spin Orbit Coupling (SOC) approximation. To complete this study, we have presented the optical properties of the XZnF3 (X = Ag, Li or Na) materials. In fact, such properties have been investigated when exploring the real and imaginary parts of the corresponding dielectric function. To reach this goal, we have applied the two approximations: the GGA–PBE and GGA–PBESOL. Our results reveal high transparency of the electromagnetic radiations in the energy range between (0.0 ħω) Ry and (0.25 ħω) Ry. A notable peak of the imaginary part, has been found at about (0.15 ħω) Ry for the studied materials, confirms the transition from the top of valence band to the bottom of conduction band.
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Asymptotic analysis of Mohr-Coulomb and Drucker-Prager soft thin layers
F. Lebon,S. Ronel-Idrissi 국제구조공학회 2004 Steel and Composite Structures, An International J Vol.4 No.2
This paper deals with the asymptotic analysis of Mohr-Coulomb and Drucker-Prager soft thin layers bonded with elastic solids. In the first part, a mathematical analysis shows how to obtain an interface law that replaces mechanically and geometrically the thin layer. This law is strongly non-linear and couples microscopic and macroscopic scales. In the second part of the paper, the microscopic terms are quantified numerically, and it is shown that they can be neglected.
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