We perform systematically FLAPW band calculations for transition-metal mononitrides MN (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu). The equilibrium lattice constants are determined from the total energy calculations and the results are compared with the existing experimental data. We calculate also the hyperfine field at the Fe site in NaCl-type FeN, and effects of the defects of N atoms on the hyperfine field are discussed.
- Band structure calculation
- Transition metal mononitride
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering