Chemical bonding variations and electron-phonon interactions.
A new functional, Psib(Phi), of an electronic state in solids based on the bonding indicator B(tau,tau') in terms of Mulliken's electron partitioning approach has been introduced. Using Psib(Phi), the bonding variations of an electronic state caused by electron-phonon coupling can be studied. With this proposed approach, the differences between the "flat band" states for Hg in coupling to the phonons and the peaklike structure of electron-phonon coupling constants in the q space are well explained.
Contribution from the Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
Shuiquan
S
Deng
Arndt
A
Simon
Jürgen
J
Köhler