STRUCTURE AND MAGNETIC PROPERTIES IN RUTHENIUM-BASED FULL-HEUSLER ALLOYS: AB INITIO CALCULATIONS

Abstract

In this paper, we present ab initio calculations within density functional theory (DFT) to investigate structure, electronic and magnetic properties of Ru 2 CrZ ( Z = Si , Ge and Sn ) full-Heusler alloys. We have used the developed full-potential linearized muffin tin orbitals (FP-LMTO) based on the local spin density approximation (LSDA) with the PLane Wave expansion (PLW). In particular, we found that these Ruthenium-based Heusler alloys have the antiferromagnetic (AFM) type II as ground state. Then, we studied and discussed the magnetic properties belonging to our different magnetic structures: AFM type II, AFM type I and ferromagnetic (FM) phase. We also found that Ru 2 CrSi and Ru 2 CrGe exhibit a semiconducting behavior whereas Ru 2 CrSn has a semimetallic-like behavior as it is experimentally found. We made an estimation of Néel temperatures (T N ) in the framework of the mean-field theory and used the energy differences approach to deduce the relevant short-range nearest-neighbor (J1) and next-nearest-neighbor (J2) interactions. The calculated T N are somewhat overestimated to the available experimental ones.