Yusra Saeed

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Density functional theory is used to investigate the thermoelectric properties of the 3R phases of NaxRhO2 for different Na vacancy configurations and concentrations. As compared to the analogous 2H phases, the modified stacking of the atomic layers in the 3R phases reduces the interlayer coupling. As a consequence, the 3R phases are found to be superior in(More)
The formamidinium lead iodide hybrid perovskite is studied using first principles molecular dynamics simulations and further analyzed using group theory. The simulations are performed on large supercells containing 768 atoms under isothermal and fully anisotropic isobaric conditions. Two trajectories, one at 300 K and another at 450 K, were extended for(More)
The aim here is to investigate the effects of convective heat and mass transfer in the flow of Eyring-Powell fluid past an inclined exponential stretching surface. Mathematical formulation and analysis have been performed in the presence of Soret, Dufour and thermal radiation effects. The governing partial differential equations corresponding to the(More)
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