Chemical bonding and magnetism in the ternary germanides UT2Ge2 (T = 3d transition metal) from local spin density functional calculations

Pressure-induced delocalization in intermetallic system UMn2Ge2

“…:1.862 B ; L: 0.006 B ) because it is known that the orbital moment is "quenched" or blocked by crystal field effects in 3d ions. These values are in agreement with our former investigation of the UT 2 Ge 2 (T = Mn through Cu) series [11]. The magnitude of the resulting total magnetization is ∼4.19 B , in good agreement with measurements carried out on polycrystalline samples [10].…”

High-pressure X-ray diffraction study of UMn2Ge2

“…It is well known that for UMn 2 Ge 2 even though both 5f and 3d bands are near the Fermi level, the distance between U and Mn (d {U-T} ) is largest among its isostructural compounds at 6.35 a.u. This practically nullifies the hybridization effects so that both bands can give rise to separate existence of magnetic moments [1], [15]. However, with increasing pressure it is likely that the hybridization effects start dominating and lead to decrease of magnetic moments.…”

Magnetic ground state of UCu2X2 (X=Si, Ge) from first principles

“…As in our former investigations of uranium intermetallic systems [23,24], the ground state electronic and magnetic structures of both systems were calculated using the all electrons scalar relativistic augmented spherical wave (ASW) method built within the local spin density functional theory [25,26]. All valence electrons, including U(5f) were treated as band states.…”

“…Details on conducting BCT cell computations for 122 systems with different magnetic configurations and magnetic moment approaches (spin only and spin orbit coupling) are formerly published by us [23]. Here, we focus our results obtained for the simple tetragonal 2 fu-ST and super cell (SC) 4 fu magnetic configurations for the search of the ground state.…”

“…A number of theoretical studies involving electronic and magnetic structure calculations have been carried out earlier on UT 2 Ge 2 compounds using different treatments like the extended-Hu¨ckel approach [21] and density functional calculations [22,23]. In most of these studies, the nature of magnetic ordering was assumed from earlier experimental studies.…”