Journal Article

FZJ-2026-04143

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Reply to Comment on ‘Chemical bonding in phase-change chalcogenides’

Müller, P. C. ; Elliott, S. R. ; Dronskowski, R. ; Jones, R. O. (Corresponding author)FZJ*

2025
IOP Publ. Bristol

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Please use a persistent id in citations: doi:10.1088/1361-648X/adec2f  doi:10.34734/FZJ-2026-04143

Abstract: The above comment on our article (Müller et al 2025 J. Phys.: Condens. Matter 36 325706) criticizes our assignment of the chemical bond in phase-change chalcogenides, such as GeTe, as electron-rich (‘hypervalent’). The authors claim that these bonds, and all those in (GeTe)1−x(Sb2Te3)x crystals, are electron-deficient and partially multicentre in nature. We show, particularly by focusing on electron-counting rules, that the latter claim is incorrect. It arises from inaccurate counting of electrons in GeTe, in particular, and the mistaken belief that density-based calculations, such as the quantum theory of atoms in molecules (QTAIM) ofBader, suffice to identify the bonding character in molecules or solids.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. SFB 917 A01 - Von Struktur- Eigenschaftsbeziehungen zu maßgeschneiderten Chalkogenidmaterialien (A01) (202217740) (202217740)

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