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- W2006078436 abstract "Abstract Results of first-principles density-functional calculations on single chains of NiN, CaNiN, and K 2 NiN 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 Ca (or K) atoms around the NiN chain leads to noteworthy modifications in the electronic properties, but all materials are metallic. We propose 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 properties of transition-metal compounds." @default.
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- W2006078436 date "1993-04-01" @default.
- W2006078436 modified "2023-09-27" @default.
- W2006078436 title "CaNiN — A one-dimensional metal-containing material" @default.
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- W2006078436 doi "https://doi.org/10.1016/0379-6779(93)90132-g" @default.
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