Gradient-corrected density functional calculation of structural and magnetic properties of BCC, FCC and HCP Cr

To understand the stability of artificial ultrathin FCC and HCP Cr films, we have performed total energy calculations based on spin-density functional theory with generalized gradient corrections for Cr in BCC, FCC and HCP structures. The calculated lattice and elastic constants of BCC Cr are in reasonable agreement with experiments. The calculated lattice constants of FCC and HCP Cr are close to the reported FCC and HCP thin film lattice constants, respectively. The calculated elastic constants suggest that both FCC and HCP Cr are elastically unstable. No ferromagnetic state is found for all the three structures.