Search results for " spin-orbit coupling"
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Spinorial formulation of the GW-BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides
2021
In many paradigmatic materials, such as transition metal dichalcogenides, the role played by the spin degrees of freedom is as important as the one played by the electron-electron interaction. Thus an accurate treatment of the two effects and of their interaction is necessary for an accurate and predictive study of the optical and electronic properties of these materials. Despite the fact that the GW-BSE approach correctly accounts for electronic correlations, the spin-orbit coupling effect is often neglected or treated perturbatively. Recently, spinorial formulations of GW-BSE have become available in different flavors in material-science codes. However, an accurate validation and comparis…
Double-CO32− Centered [CoII5] Wheel and Modeling of Its Magnetic Properties
2010
A high-spin Co(II) cluster with a rare pentagonal molecular structure and formula [Co(5)(CO(3))(2)(bpp)(5)]ClO(4) (1; Hbpp is 2,6-bis(phenyliminomethyl)-4-methylphenolate) has been synthesized and characterized by single-crystal X-ray diffraction. This topology arises from fusing five [Co(2)(bpp)] moieties in a cyclic manner around two CO(3)(2-) central ligands, resulting in propeller-like configuration. The irregular coordination of the carbonate ions to the metal centers results in a combination of coordination numbers (CNs) of the Co(II) ions of five and six. The bulk magnetization of this complicated magnetically exchanged system has been modeled successfully by employing a matrix diago…