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
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