Electronic structure and bonding in skutterudite-type phosphides
Abstract
The electronic structures of the skutterudite-type phosphides CoP3 and NiP3 have been investigated by means of first-principles linear muffin-tin orbital-atomic sphere approximation band-structure calculations. The presence of P4 rings in the skutterudite structure is of great importance in determining the nature of the electronic bands around the Fermi level, composed mainly of π-type molecular orbitals of these units. The metallic character found for NiP3 should be ascribed to the phosphorus framework rather than to the metal atoms.
- Publication:
-
Physical Review B
- Pub Date:
- April 1996
- DOI:
- 10.1103/PhysRevB.53.10605
- Bibcode:
- 1996PhRvB..5310605L
- Keywords:
-
- 71.20.-b;
- Electron density of states and band structure of crystalline solids