Orbital hybridisation effects in B2 phase Cr doped Co₂MnAl

Abstract

We investigate here the magnetic, transport, local structural and electronic properties of Co$_2$Mn$_1$$_-$$_x$Cr$_x$Al (x=0, 0.05, 0.1 and 0.2). Our results show that all the compounds stabilise in B2 phase and are ferromagnets. The results reveal disorder at the structural and magnetic levels. X-ray absorption near edge structure (XANES) analysis reveal signature of antisite disorder between Mn and Al atoms with equal ratio. The electronic structure calculations suggest enhancement in the half metallicity, localisation of electrons at the Fermi level and an increment in density of states (DOS) with doping. The combined results of electronic structure calculations and XANES studies suggest transfer of electrons to the Co site. The results of high temperature resistivity measurements suggest the conduction electrons are undergoing transition from delocalisation to weak localisation to activated behaviour with Cr doping. The extended x-ray absorption spectroscopic (EXAFS) analysis shows that the local structure around Mn atom is different from the global structure as obtained from the x-ray diffraction results.The behaviour of the edge region is in line with the trend as obtained from the compositional analysis. We observe link between the hybridisation of 3$\emph{d}$ like states at the Mn, Cr sites with that at the Co site and the transport properties. This could help in understanding the unusual decrement in the lattice parameter with doping. These results reveal the role of local structure in understanding the physical properties of such systems.