Band Structure Calculations for EuCo2X2 (X = Ge, Si) and EuM5 (M = Cu, Ni)
Band structure calculations for EuCo2X2 (X = Si, Ge) and EuM5¬ (M = Ni, Cu) were performed using FP-LAPW and FPLO DFT codes. Correlations were taken into account within Around Mean Field (AMF) and Fully Localized Limit (FLL) approaches. Antiferromagnetic supercell was constructed for EuCo2X2. Several exchange-correlation potentials were used for EuM5. Equilibrium lattice parameters were calculated for EuM5 and used to study the magnetic properties. Calculated europium valence is between 2.3 and 2.5 and slightly higher for EuNi5 and EuCo2Si2 than for EuCu5 and EuCo2Ge2. LSDA+U calculations within the AMF double-counting scheme are in better agreement with photoemission data than calculations using the FLL approach.
J.-L. Bobet, B. Chevalier and D. Fruchart
J. Goraus et al., "Band Structure Calculations for EuCo2X2 (X = Ge, Si) and EuM5 (M = Cu, Ni)", Solid State Phenomena, Vol. 170, pp. 33-36, 2011