A DFT study on the correlation between topology and Bader charges: Part I, effects of compression and expansion of As2O5

A DFT study on the correlation between topology and Bader charges: Part III, the development of charge, “size” and coordination in alkali and alkaline earth titanates(IV)

“…As a paradox the Ti cations having more of these higher charged anions in its coordination then have the lower charge themselves. However, we have shown in earlier investigations [1] that not only the number of neighbours but also their distances determine the different charges. In both structures the higher charged anions are distinctly farther away, they therefore contribute less to the charge of the central cation.…”

“…strong correlation between charges and topology. In earlier papers [1,2] we have described how variations in topology by compression or dilatation of a structure influence the charges of the ions. However, we see in the investigations presented here how charge relations of the atoms vary with specific stoichiometric relations and how they are determined by the electronegativity differences or corresponding parameters.…”

“…In recent studies [1,2] we have tried to analyse the correlation between the topology of a structure, i.e. the coordination geometry and the distances observed, and the charges of the atoms as derived from a Bader analysis of the electron distribution which has been calculated in DFT relaxations of the structures.…”

A study on AB2O6compounds, Part V: a DFT study on charge balance as driving force for structural organisation

“…In earlier papers we have demonstrated how the charges of the ions change on deforming known structures of such compounds as As 2 O 5 or V 2 O 5 which are also important in the context of this study [14,15]. Changing the distances and changing the co-ordination of the ions influences their charges noticeably.…”

A DFT study on the correlation between topology and Bader charges: Part IV, on the change of atomic charges in polymorphic transitions – A case study on CaCl 2

“…However, it is the notion of this and foregoing papers to put forward the idea that there is a stringent correlation between these numbers and the topology which we observe. We have demonstrated in the first parts of this series how Bader charges change on deforming structures (Part I and II [15,16]) and on changing the chemistry in a continuous series of compounds (Part III [17]). One may not give a cent for the numbers themselves which result from these calculations of the charges, but we do believe that their relation has a meaning and also the way they change on deforming structures or on changing them under pressure or at higher temperatures.…”