Effect of gradual ordering of Ge/Sb atoms on chemical bonding: A proposed mechanism for the formation of crystalline Ge2Sb2Te5

This paper shows the effect of gradual ordering of Ge/Sb atoms on the chemical bonding viz. partial density of states, electron localization function and Bader charge. A possible growth model for the formation of crystalline Ge2Sb2Te5 has been proposed based on the calculated binding energy order using density functional theory with PBE functional.424