Effect of 3d transition metal atoms in SrO to predict half-metallic ferromagnetism: A first principles study

Abstract

Full potential linearized augmented plane wave method is used to study the structural, electronic, magnetic and elastic properties of SrO doped with d-block atoms titanium and cupper using DFT technique. Ti0.125Sr0.875O and Cu0.125Sr0.875O super cells were constructed by doping 3d transition metal atoms Ti and Cu with 12.5% of concentration in SrO host compound. Cohesive and formation energies were calculated which indicates the stability of the compounds. For magnetic stability, volume optimization was performed which revealed that compounds are stable in ferromagnetic phase. Elastic parameters were determined to see the hardness and stiffness of the compounds. It has been predicted that compounds are brittle and anisotropic in nature. Analysis of DOS and band structure reveals the half-metallic characteristic of the compounds. Resulting supercells are ferromagnetic with a hundred percent spin polarization carrying magnetic moment 2.00276 μB and 0.99455 μB respectively. Prediction of half-metallic ferromagnetism with spin polarization makes the compounds could be used for spintronics applications.