Robust stability, half metallic Ferromagnetism and structural properties of Co2RhSi, and Co2RuSi Heusler compounds-A first principles approach

In the present study we successfully performed the density functional computation to explore the structural, electronic and magnetic properties of newly tailored Co2RhSi and Co2RuSi Heusler compounds. The cohesive energy curve envisages the robust stability of a given set of materials in Fm-3 m phase and delivers the equilibrium parameters respectively. The modified Becke Johnson(mBJ) assesses the exchange -correlation results more efficiently than the generalized gradient approximation (GGA). The lattice parameters of the compounds in the stable Fm-3 m phase are 6.11A and 6.25 A for Co2RhSi and Co2RuSi respectively. From the density of states (DOS) and band structure calculations the spin magnetic moments, half-metallic character is calculated.Copyright (C) 2022 Elsevier Ltd. All rights reserved.

Automated summary

In this study, the structural, electronic, and magnetic properties of newly tailored Co2RhSi and Co2RuSi Heusler compounds were successfully explored using density functional computation. The stability and equilibrium parameters of the materials in the Fm-3 m phase were determined from the cohesive energy curve. The modified Becke Johnson (mBJ) method was found to assess the exchange-correlation results more efficiently than the generalized gradient approximation (GGA). The lattice parameters of the compounds in the stable Fm-3 m phase were calculated to be 6.11A for Co2RhSi and 6.25A for Co2RuSi. The spin magnetic moments and half-metallic character were determined from the density of states (DOS) and band structure calculations.