Abstract
We present local-density pseudopotential calculations of the structural and electronic properties of potassium fulleride (n=1,2,3,6) crystals, with an emphasis on the superconducting phase. The calculated enthalpies of reaction for all of the potassium fullerides are within 1.4–1.7 eV per K atom. The pressure-versus-volume equation of state indicates that is less compressible than . The band structure is very similar to that of , and we discuss how it changes with pressure. Using calculated valence charge densities, we show that the valence electrons of the K atoms are almost completely transferred to the lowest unoccupied bands of the molecular solid.
- Received 3 December 1991
DOI:https://doi.org/10.1103/PhysRevB.46.1766
©1992 American Physical Society