TY  - JOUR
AU  - Müller, P. C.
AU  - Elliott, S. R.
AU  - Dronskowski, R.
AU  - Jones, R. O.
TI  - Chemical bonding in phase-change chalcogenides
JO  - Journal of physics / Condensed matter
VL  - 36
IS  - 32
SN  - 0953-8984
CY  - Bristol
PB  - IOP Publ.
M1  - FZJ-2024-04937
SP  - 325706 -
PY  - 2024
AB  - lmost all phase-change memory materials (PCM) contain chalcogen atoms, and their chemical bonds have been denoted both as 'electron-deficient' [sometimes referred to as 'metavalent'] and 'electron-rich' ['hypervalent', multicentre]. The latter involve lone-pair electrons. We have performed calculations that can discriminate unambiguously between these two classes of bond and have shown that PCM have electron-rich, 3c–4e ('hypervalent') bonds. Plots of charge transferred between (ET) and shared with (ES) neighbouring atoms cannot on their own distinguish between 'metavalent' and 'hypervalent' bonds, both of which involve single-electron bonds. PCM do not exhibit 'metavalent' bonding and are not electron-deficient; the bonding is electron-rich of the 'hypervalent' or multicentre type.
LB  - PUB:(DE-HGF)16
C6  - 38697198
UR  - <Go to ISI:>//WOS:001224980700001
DO  - DOI:10.1088/1361-648X/ad46d6
UR  - https://juser.fz-juelich.de/record/1029019
ER  -