Evidence of charge susceptibility and multiplef-chybridization configurations with the La doping in CeGe: a DFT +
Karan Singh1, Antik Sihi1, Sudhir K Pandey2
1School of Physical Sciences, Indian Institute of Technology Mandi, Mandi 175075, Himachal Pradesh, India.
Abstract:
Kondo coupling has been extensively investigated in several Ce-based systems. However, the search for materials showing the interplay between the Kondo effect, spin-orbit interaction, and crystal-field effect along with the presence of local charge susceptibility; remains a challenge for the condensed matter community. Actually, in Ce-based systems, the strong coupling of the conduction electrons to the local magnetic moments usually hides these properties. Here, we present a detailed investigation of Ce0.6La0.4Ge through a combined density functional theory and dynamic mean-field theory study. Our investigations give evidence of the significant charge susceptibility and the multiple differentf-chybridization configurations. The weakening of the magnetization owing to the dilution of the Ce-site is the main cause for the appearance of such properties, which is believed to occur due to the presence of the relevant local moment andf-chybridization over the competition with the on-site Coulomb interaction.
Related Concept Videos
03:26Electron Configuration of Multielectron Atoms
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:44The Born-Haber Cycle
03:24Hybridization of Atomic Orbitals I
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...