Spin polarization in Co2CrAl/GaAs 2D-slabs: A computational study

Co2CrAl/GaAs slabs have been constructed to study the electronic structure and magnetic properties by Structeditor program implemented in WIEN2k Code. GGA and LDA parameterizations have been used for exchange correlation functions. The density of states, structure and magnetic parameters have been studied and analyzed. Co2CrAl/GaAs (1 1 1) surface shows 80% spin polarization within LDA parameterizations. Variation in spin polarization with varying projections is observed due to different surface terminations and bond length. Effect of capping layers of Au and Cu on the magnetic moment and spin polarization of Co2CrAl/GaAs for different surface projections has been studied. The DOS indicates that the spin polarization has enhanced for all surface projections within the GGA approximation for both capping layers. The magnetic moment also varies from the bulk value of 3µB in Co2CrAl/GaAs surfaces.