Atomic and electronic structures of amorphous Ge(2)Sb(2)Te(5); melt-quenched versus ideal glasses

E Cho, J Im, C Park, W J Son, D H Kim, H Horii, J Ihm, S Han
Journal of Physics. Condensed Matter: An Institute of Physics Journal 2010 May 26, 22 (20): 205504
To investigate an amorphous structure of Ge(2)Sb(2)Te(5) that satisfies the 8-N rule (so-called 'ideal glass'), we perform alternative melt-quench simulations on Si(2)As(2)Se(5) and replace atoms in the final structure with Ge-Sb-Te. The resulting structures have salient features of the 8-N rule such as the tetrahedral configuration for all Ge atoms and the localized Te lone pairs at the valence top. In addition, the average Ge-Te and Sb-Te distances are in good agreement with experiment. The energetic stability of the ideal glass supports the existence of this amorphous structure that is distinct from the melt-quenched glass. From the analysis of electronic structures and optical dielectric constants, it is concluded that the electronic character of the melt-quenched amorphous Ge(2)Sb(2)Te(5) lies in between the resonant p-bonding of the crystalline phase and the covalent bonding of the ideal glass.

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