[Wien] How to calculate the U value for d1 ion

[Gerhard Fecher]

Good question,
with what other d-electron is one d-electron interacting ?

You may check the following reference where some dd interaction parameters were calculated
for the 3d transition metals:
Author = {Bandyopadhyay, T. and Sarma, D. D.},
   Journal = {Phys. Rev. B},
   Volume = {39},
   Pages = {3517},
   Year = {1989}

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Hongjun Xiang
Gesendet: Sa 11.11.2006 02:56
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to calculate the U value for d1 ion
 
Dear wien2k users,
   I want to estimate the U value for Ti3+ (in LaTiO3 or similar systems).