Structural, electronic and magnetic properties of Ru2CrGe and Ru2MnGe: FP-LAPW calculations

Abstract

Structural and magnetic properties as well as the electronic structures of [Formula: see text] Heusler alloys were investigated in the framework of first principle calculation. Using the full-potential linearized augmented plane wave (FP-LAPW) in connection with the generalized gradient approximation (GGA) treatment of exchange-correlation energy, we have performed the structural optimization in the non-magnetic (NM) and three different magnetic configurations: FM, AFM-I and AFM-II. We have found that our two compounds are stable for the AFM-II state, which agree with the available experimental and theoretical results. The exchange constants [Formula: see text] and [Formula: see text] as well as the temperature of transition to the paramagnetic state [Formula: see text] were estimated here by the use of the energy difference method and the mean field approximation. The electronic structure of our compounds in their magnetic state was also studied. The GGA [Formula: see text]+ [Formula: see text]U method has also been used to take into account the strong correlations among the d orbitals of [Formula: see text] and [Formula: see text] atoms. This has considerably improved both the electronic and magnetic results which became close to the corresponding experimental data. We have finally studied the thermodynamic properties using the quasi-harmonic Debye model as implemented in the Gibbs Program.