We present candidate structures for the most stable isomers for the VSc2N@C70, VSc2N@C76, VSc2N@C78, and VSc2N@C80using a systematic procedure that involves all possible isomers of the host fullerene cages. Subsequently, a detailed investigation of structural and electronic properties of the lowest energy isomers is performed using density functional theory in combination with large polarized Gaussian basis sets. The search correctly identifies the experimentally observed VSc2N@C80isomer as the most stable structure. The structural analysis shows that only VSc2N@C70has a non‐IPR cage among the four endohedral fullerenes. Respectively, VSc2N@C70and VSc2N@C76have nearly degenerate spin states with total spin
The anomalous Hall conductivity (AHC) in magnetic materials, resulting from inverted band topology, has emerged as a key adjustable function in spin‐torque devices and advanced magnetic sensors. Among systems with near‐half‐metallicity and broken time‐reversal symmetry, cobalt disulfide (CoS2) has proven to be a material capable of significantly enhancing its AHC. In this study, the AHC of CoS2is empirically assessed by manipulating the chemical potential through Fe‐ (hole) and Ni‐ (electron) doping. The primary mechanism underlying the colossal AHC is identified through the application of density functional theory and tight‐binding analyses. The main source of this substantial AHC is traced to four spin‐polarized massive Dirac dispersions in the
- NSF-PAR ID:
- 10496427
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Advanced Science
- ISSN:
- 2198-3844
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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