First Principles Study of Magnetic Properties of Cr_1+δTe₂

Recent experimental efforts have demonstrated growth of Cr_1+δTe₂ films in the NiAs-type crystal structure over a wide range of δ values. This has motivated our investigation of magnetic exchange and magnetic anisotropy interactions as well as the Curie temperature of Cr_1+δTe₂ at various doping levels using first principles density functional theory calculations. Our results show good agreement with experimental results, with T_c increasing with δ and systems showing perpendicular magnetic anisotropy for δ < 0.43. In addition, we have been able to gain insight into the origins of the magnetic properties from an electronic structure perspective. We show that there are significant ferro and anti-ferromagnetic interactions within the Cr_1+δTe₂ compounds and that magnetic anisotropy is largely dominated by the electronic structure of Te atoms.