Self-consistent calculation of the electron structure and X-ray spectra of chromium nitride

Abstract

The energy band structure of cubic chromium nitride is calculated by the self-consistent method of associated plane waves for a broad energy range. Self-consistency led to overlapping of the p-band of nitrogen and the d-band of chromium and to the appearance of an energy discontinuity in the region of unbounded states. The total and local partial densities of the states are calculated. With allowance for the probability of transition, the KΒ5- and L111-emission bands of chromium, the Kα-band of nitrogen, and the K-edge of absorption of chromium in chromium nitride are calculated in a dipole approximation. The possibility of calculating the absorption edge with allowance for the effect of shell holes is discussed. Statisfactory agreement is obtained with experimental data.