Fe1+xNb3-xSe10 has a crystal structure consisting of prismatic niobium chains and iron/niobium octahedral chains. A Charge Density Wave (CDW) has been observed at low temperatures, as might be expected from the similarity of the prismatic niobium chains to those present in NbSe3. Here we report tight binding band structure calculations which indicate that the electrons responsible for conduction and the CDW reside primarily on the prismatic chains. The effects of disorder and stoichiometry in the iron/niobium octahedral chains on the electronic structure and CDW wave vector are discussed.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Materials Chemistry