Bonding Nature of Local Structural Motifs in Amorphous GeTe |
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| Authors: | Dipl‐Chem Volker L Deringer Dr Wei Zhang Dr Marck Lumeij Dipl‐Chem Stefan Maintz Prof?Dr Matthias Wuttig Prof?Dr Riccardo Mazzarello Prof?Dr Richard Dronskowski |
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| Institution: | 1. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany);2. Institute for Theoretical Solid‐State Physics, RWTH Aachen University, 52074 Aachen (Germany);3. Institute of Physics IA, RWTH Aachen University, 52074 Aachen (Germany);4. Jülich‐Aachen Research Alliance (JARA‐FIT and JARA‐HPC), RWTH Aachen University, 52074 Aachen (Germany) |
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| Abstract: | Despite its simple chemical constitution and unparalleled technological importance, the phase‐change material germanium telluride (GeTe) still poses fundamental questions. In particular, the bonding mechanisms in amorphous GeTe have remained elusive to date, owing to the lack of suitable bond‐analysis tools. Herein, we introduce a bonding indicator for amorphous structures, dubbed “bond‐weighted distribution function” (BWDF), and we apply this method to amorphous GeTe. The results underline a peculiar role of homopolar Ge? Ge bonds, which locally stabilize tetrahedral fragments but not the global network. This atom‐resolved (i.e., chemical) perspective has implications for the stability of amorphous “zero bits” and thus for the technologically relevant resistance‐drift phenomenon. |
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| Keywords: | bond theory crystal orbital overlap populations molecular dynamics phase‐change materials resistance drift |
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