Electronic and magnetic properties of U-(Mo, W, V)-(Si, Ge) compounds crystallizing with U₂Mo₃Si₄-type structure

Chem. Met. Alloys 3 (2010) 115-119

https://doi.org/10.30970/cma3.0129

Andrzej SZAJEK

Compounds in the U–(Mo, W, V)–(Si, Ge) systems crystallize in the monoclinic U₂Mo₃Si₄-type structure with interatomic distances between uranium atoms below and around the Hill limit. One of them, U₂V₃Ge₄, is ferromagnetic in spite of expected strong hybridization effects leading to nonmagnetic behavior. The band structure has been calculated using the local (spin) density approximation (L(S)DA) including generalized gradient corrections (GGA). In the spin polarized calculations also orbital polarization (OP) corrections were taken into consideration. Ab initio calculations were performed based on the full-potential local-orbital minimum-basis code FPLO. Total energy calculations for U₂V₃Ge₄ showed that the magnetically ordered state is more stable than the nonmagnetic one. The calculated magnetic moment on the uranium atoms within the LSDA+GGA+OP approach gave a value equal to 1.2 μ_B/atom.

DOS plots (total and site projected) for U₂T₃M₄ compounds calculated without spin polarization within the LDA+GGA approach.

Keywords

Ab-initio calculations / Electronic band structure / Magnetic moments