Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations

First-principle calculations are performed to predict the electronic structure and elastic and magnetic properties of CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys. The calculations employ the full-potential linearized augmented plane wave. The exchange-correlations are treated within the generalized gradient approximation of PerdeweBurke and Ernzerhof (GGA-PBE). The electronic structure calculations show that these compounds exhibit a gap in the minority states band and are clearly half-metallic ferromagnets, with the exception of the CoRhMnAl and CoRhMnGa, which are simple ferromagnets that are nearly half metallic in nature. The CoRhMnGe and CoRhMnSi compounds and their magnetic moments are in reasonable agreement with the Slater-Pauling rule, which indicates the half metallicity and high spin polarization for these compounds. At the pressure transitions, these compounds undergo a structural phase transition from the Y-type I -> Y-type II phase. We have determined the elastic constants C-11, C-12 and C-44 and their pressure dependence, which have not previously been established experimentally or theoretically. (C) 2015 Elsevier B.V. All rights reserved.