I.V. Solovyev' and P.H. Dederichs 

Institut fur Festhorperforschung des Forschungszentrums Jiilich, D 5'-g5 Julich, Germany

V.I. Anisimov 

Institute of Metal Physics, Ekaterinburg, GSP 17-0, Russia (Received 11 May 1994)


Abstract:

We propose an energy functional for localized electron systems that corresponds to the constrained-local-density approximation (LDA) but includes some corrections for spin and orbital polarization to take Hund's first and second rules into account. The discontinuity of the one-electron potential known for an exact density functional can be easily incorporated in LDA in the scope of our formalism. Applications of the method to the electronic structure and configurational stability of d impurities in Rb are presented. 

To download the article click on the link below:

http://journals.aps.org.sci-hub.cc/prb/abstract/10.1103/PhysRevB.50.16861