CANIN - A ONE-DIMENSIONAL METAL-CONTAINING MATERIAL

Results of first-principles density-functional calculations on single chains of NiN, CaNiN, and K2NiN are reported. It is demonstrated that the main features of the true three-dimensional CaNiN material can be understood from a 'single-chain' point of view. The inclusion of the C a (or K) atoms around the NiN chain leads to noteworthy modifications in the electronic properties, but all materials are metallic. We propo se that upon replacing parts of the Ca atoms with other atoms one may vary the electrical conductivity. Finally, our results demonstrate the capability of the LMTO method for helical polymers to describe the pr operties of transition-metal compounds.