Electronic structure of the K3Bi2 metallic phase.
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.
Alemany
Pere
P
Departament de Química Física and Centre de Recerca en Química Teorica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain. alemany@qf.ub.es
Llunell
Miquel
M
Canadell
Enric
E