Magnetic and Electronic Properties of Selected Rare-Earth Chromium Germanides Compounds

The ternary rare-earth compounds exhibit interesting physical and structural properties. These structures changing composition and stoichiometry change drastically their magnetic properties. Some of them, based on chromium germanides were studied experimentally concerning their magnetic properties and up to our knowledge they were never studied theoretically explaining nature of their magnetic behaviour. In the presented work the nature and mechanism of the magnetic and electronic properties of rare-earth chromium germanides is presented. The magnetic and electronic properties of RCrGe2 and RCr0.3Ge2 (R = Tb, Dy, Ho or Er) were investigated theoretically applying plane-wave density functional theory/Perdew-Burke-Ernzerhof methodology. The computational investigations were performed for the stoichiometric and nonstoichiometric crystal structure with the space group Cmcm. The stoichiometry of the rare-earth chromium germanides compounds has significant effect on the magnetic properties of the investigated material. The theoretical predictions are compared to the experimentally obtained results.