Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals

摘要

We present a novel computational procedure,general,automated,and robust,for the analysis of local and global properties of the electron localization function(ELF)in crystalline solids.Our algorithm successfully faces the two main shortcomings of the ELF analysis in crystals:(i)the automated identification and characterization of the ELF induced topology in periodic systems,which is impeded by the great number and concentration of critical points in crystalline cells,and(ii)the localization of the zero flux surfaces and subsequent integration of basins,whose difficulty is due to the diverse(in many occasions very flat or very steep)ELF profiles connecting the set of critical points.Application of the new code to representative crystals exhibiting different bonding patterns is carried out in order to show the performance of the algorithm and the conceptual possibilities offered by the complete characterization of the ELF topology in solids.