Electronic Structure of Material

We present our ab initio results on selected magnetic systems using two well-known software packages namely FPLO and WIEN2K. Both packages are based on DFT theory. We calculated self-consistently, the magnetic moment, density of states and band structures of Fe, Co and Ni using the FPLO code. The same properties, in addition to the magnetic anisotropy energy (MAE), were calculated for SmCo5 using WIEN2K code. We have performed first-principles calculations on SmCo5 using FPLAPW in the LDA+U scheme as implemented in WIEN2K code.