Magnetic Behavior of Superconductor 2H-NbSe{sub 2} Intercalated with Iron: First Principle Study
- University of Badji Mokhtar, Faculty of Science, Department of Physics, Laboratory Studies of Surfaces and Interfaces of Solid Materials (LESIMS) (Algeria)
- Laboratoire de Physique, Université 8 Mai 1945 (Algeria)
We investigated the structural, electronic and magnetic properties of iron-intercalated niobium selinium, Fe{sub x}NbSe{sub 2} for x=0 and 0.25, from first principle calculations. The tendency towards the localization in superconductors criterion which has been extracted from our results placed the NbSe{sub 2} compound in vicinity of Fe-based superconductors. The DFT plus on-site coulomb repulsion U (DFT+U) and the exact exchange for correlated electrons (DFT+EECE)-based hybrid functional were used including the spin-orbit coupling (SOC) to understand the role of correlation and SOC effects in this type of systems. The calculation predicts the correct antiferromagnetic (AF) ground state, from both the generalized gradient approximation (GGA) and GGA+U. A shift up in the Fermi energy was observed after the intercalation of 2H-NbSe{sub 2} with iron, indicating a charge transfer from Fe to the host compound. The obtained magnetic moment of Fe is enhanced by a correlation effect in both DFT+U and DFT+EECE over the small value from GGA-only. Moreover, a large unquenched orbital magnetic moment is saturated to m{sub orb}∼0.6μ{sub B} under a moderate correlation effect of U{sub eff}∼2.0eV. We also show that the correlation effect is important along side with SOC in order to get a true picture for the band filling consistent with that of the crystal field splitting and a large unquenched m{sub orb} which has been found experimentally in such systems. Therefore, the combination of correlation and SOC effects is a decisive choice for further studies of such systems.
- OSTI ID:
- 22921344
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 4; Other Information: Copyright (c) 2019 Springer Science+Business Media, LLC, part of Springer Nature; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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