Electron localization function in full-potential representation for crystalline materials.
The electron localization function (ELF) is implemented in the first-principles, all-electron, full-potential local orbital method. This full-potential implementation increases the accuracy with which the ELF can be computed for crystalline materials. Some representative results obtained are presented and compared with the results of other methods. Although for crystal structures with directed bonding only minor differences are found, in simple elemental metals, there are differences in the valence region, which give rise to different ELF topologies.
Ormeci
A
A
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Strasse 40, 01187 Dresden, Germany. ormeci@cpfs.mpg.de
Rosner
H
H
Wagner
F R
FR
Kohout
M
M
Grin
Yu
Y