First-principles study of layered antiferromagnetic CuCrX2 (X = S, Se and Te).

We present detailed electronic band-structure calculations for antiferromagnetic chromium compounds, CuCrX(2) (X = S, Se or Te), carried out using spin-polarized density functional theory within the generalized-gradient approximation (GGA). A narrow-band semiconductor-to-metal transition is observed upon replacement of S or Se by Te. The indirect bandgap is found at 0.58 eV and 0.157 eV for CuCrS(2) and CuCrSe(2), respectively. The results for our theoretical calculations are well in line with the electronic transport properties experimentally observed for CuCrS(2) and CuCrSe(2).