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Correction: Density functional theory study of superoxide ions as impurities in alkali halides
Alexander S.
Tygesen
,
Nicolai R.
Mathiesen
,
Jin Hyun
Chang
and
Juan María
García-Lastra
*
Department of Energy Conversion and Storage, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark. E-mail: jmgla@dtu.dk; Tel: +45 45 25 82 13
First published on 27th May 2020
Abstract
Correction for ‘Density functional theory study of superoxide ions as impurities in alkali halides’ by Alexander S. Tygesen et al., Phys. Chem. Chem. Phys., 2020, DOI: 10.1039/d0cp00719f.
In the right-hand column of the eighth page of the manuscript, all occurrences of the squared vibronic constant, F, should not be squared. Thus, the text should read: “The magnitude of the Q1 distortion can be written in the first approximation as Qmin1 = F/K, where F and K are the vibronic coupling constant and the force constant for the Q1 mode, respectively.27 In general, both F and K decrease as the lattice parameter is increased. It can be seen from Table 4 that the magnitude of the Q1 distortion decreases as we move from sodium halides to potassium halides and from alkali bromides to alkali chlorides, which indicates that F decreases faster than K with the increase in lattice parameter.”
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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