Abstract:Layered phase-change materials in the Ge–Sb–Te-system are widely used in data storage and are the subject of intense research to understand the elusive quantum-chemical origin of their unique properties. To uncover the nature of the underlying periodic wavefunction, we study the interacting atomic orbitals including their phase information as revealed by crystal orbital bond index (COBI) and fragment crystal orbital (FCO) analysis. In full accord with previous and also new findings based on projected force con… Show more
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