First-principles study of layered antiferromagnetic CuCrX_2 (X = S, Se and Te)

摘要

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.