Electronic band structures, the total density of state, partial density of state and optical properties were investigated using first principle method for Ag2BiO3 via Generalized Gradient Approximation (GGA) based on the Perdew-Burke-Ernzerhof (PBE0). The band gap was found to be 0.490 eV which is supported for good semiconductor. The density of state and partial density of state were simulated for evaluating the nature of 5s, 4d for Ag, 6s, 4f, 5d, 6p for Bi and 2s, 2p for oxygen atom for Ag2BiO3 orbital travelling from the maximum valance band to minimum conduction band to explain the transition of electron due to hybridization. The optical properties including, absorption, reflection, refractive index, conductivity, dielectric function and loss function were calculated which can account for the superior absorption of the visible light. The key point of this research study was to determine the activity on electronics structure and optical properties for Fe doped by 12%. Regarding the band gap and optical properties, Ag2Bi0.88Fe0.12O3 can give more conductivity compared with that than of the Ag2BiO3, showing as a superconductor. Electronic structure Band gap Density of states Optical properties
Electronics band structures, the total density of state, the partial density of state and optical properties were investigated by DFT method for A 2 InAgCl 6 (A= Cs, Na, K, and Rb). Moreover, the band gap of Na 2 InAgCl 6 , K 2 InAgCl 6 , Rb 2 InAgCl 6 and Cs 2 InAgCl 6 were calculated at 1.039 eV, 1.041 eV, 1.039 eV and 1.089 eV by GGA with PBE, 0.784 eV, 0.769 eV, 0.775 eV and 0.770 eV by LDA with CA-PZ and 1.310 eV, 1.152 eV, 1.180 eV and 1.169 eV by GGA with RPBE functionals. The density of states (DOS) and partial density of states (PDOS) were evaluated. Among of used functionals, GGA with RPBE functional has considered the appropriate and acceptable method for calculation of band gap where the 1.310 eV of band gap was reported for Cs 2 InAgCl 6 , which is close to experimental value at 1.370 eV. The crystal, Na 2 InAgCl 6 , has considered as the best perovskites cell among other four due to low band gap, and the main cause is revealed that it has attached the lightest Na atom to convey the low band gap as lower surface or atomic size atom.
In this research, the fourteen commonly used antiviral drugs were investigated through the computational tools against CoV-19 or SARS-2, as well as two small bioactive molecules from the cannabis plant, Tetrahydrocannabinol (THC) and Cannabinol (CBN). Thus, these were selelcted for molecular docking against main protein (5r7y) and spike protein (6xs6) of coronavirus. It was illustrated that the binding energies of M pro for Pimodivir,
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