First-principles study the electronic and structural properties of chromium arsenide

We systematically study chromium arsenide in various crystal structures in order to investigate the structural, magnetic and electronic properties for real applications. The calculations are performed within the density functional framework using the projected augmented plane wave method as employed in VASP code. Using the generalized gradient approximation (GGA) for exchange correlation energy functional, we have calculated the lattice parameters, bulk modulus and cohesive energy. Here we show the structural parameters and magnetic properties of CrAs in six different structures. The density of states are calculated and differences are compared. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available