Samira Adimi
Renewable Energies, Magnetism and Nanotechnology Research Laboratory; Department of Physics, Ferdowsi University of Mashhad
[ 1 ] - Density Functional Studies on Crystal Structure and electronic properties of Potassium Alanate as a candidate for Hydrogen storage
Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...
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