Study of the structural, electronic and magnetic properties of ScFeCrT (T=Si, Ge) Heusler alloys by first principles approach

Abstract

Spin polarized structural, electronic, magnetic and bonding properties of ScFeCrT (T=Si, Ge) Heusler alloys are studied by employing density functional theory. The total energy calculation (for a static lattice) shows that both alloys are structurally stable in ferromagnetic phase with compressibility CScFeCrSi>CScFeCrGe. The electronic and band structure analysis show that the ScFeCrT alloys exhibit half-metallic ferromagnetic (HMF) behaviour for spin ↑ channel while semiconducting behaviour in spin ↓ channel. Both alloys exhibit total magnetic moment, MTotal=3.0µB/cell obeying the Slater Pauling rule, MSPR=(Nv –18)μB. For ScFeCrSi and ScFeCrGe alloys, the charge density and interatomic bonding character show highly covalent and polar covalent character, respectively. For both alloys, 100% spin polarization (for spin ↑ state) is expected which is an indication of their suitability for applications in spintronic devices.