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