First-principles electronic band structure calculations are performed for cation-deficient NiAs-type transition-metal compounds Fe7Se8 and Co7Se8 by using the LAPW method. The magnetic moment calculated for ferrimagnetic Fe7Se8 agrees well with the observed value. Photoemission and optical conductivity spectra are calculated for both compounds and the results are compared with the observations.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics