A band model for the electronic and magnetic structure of NaCrS2

The authors have performed local density calculations for NaCrS2 with the LMTO-ASA method. They have studied the electronic structure and ground state properties of NaCrS2 in the 3R and the hypothetical 1T structure. The magnetic properties have been studied within the framework of the local spin-density approximation. They obtain a semiconducting antiferromagnetic ground state with a moment of 3 mu B per Cr atom. The electronic band structure is compared with photoemission and optical measurements.