Abstract
Based on ab initio molecular dynamics simulations, we investigated thestructural, electronic and vibrational properties of cubic and amorphousGe2Sb2Te5 (GST) phase change material, focusing in particular on the effects of defects instoichiometry on the electronic properties. It turned out Ge/Sb deficiencies (excess) in thecubic phase induce a shift of the Fermi level inside the valence (conduction) bands. Incontrast, the amorphous network is flexible enough to accommodate defects instoichiometry, keeping the Fermi level pinned at the center of the bandgap (at zerotemperature). Changes in the structural and electronic properties induced by the use ofhybrid functionals (HSE03, PBE0) instead of gradient corrected functionals (PBE) areaddressed as well. Analysis of vibrational spectra and DebyeâWaller factors of cubic andamorphous GST is also presented.
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