H. Ikeda et al., ELECTRONIC BAND-STRUCTURE AND MAGNETIC AND OPTICAL-PROPERTIES OF FE7SE8 AND CO7SE8, Journal of magnetism and magnetic materials, 144, 1995, pp. 159-160
First-principles electronic band structure calculations are performed
for cation-deficient NiAs-type transition-metal compounds Fe7Se8 and C
o7Se8 by using the LAPW method. The magnetic moment calculated for fer
rimagnetic Fe7Se8 agrees well with the observed value. Photoemission a
nd optical conductivity spectra are calculated for both compounds and
the results are compared with the observations.