Electronic structure of the K3Bi2 metallic phase

Inorg Chem. 2005 Mar 21;44(6):1644-6. doi: 10.1021/ic048239u.

Abstract

The electronic structure of K3Bi2 is discussed on the basis of first-principles DFT calculations. It is shown that the dimers are formally (Bi2)3-, even though this might seem to be in contradiction with the metallic character of the salt. The apparent puzzle is explained by the sizable participation of the K levels in the bonding.