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

 

Chem. Met. Alloys 3 (2010) 115-119

 

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 μB/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