Many-body electronic structure, self-doped double-exchange, and Hund metallicity in 1T-CrTe2 bulk and monolayer
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Abstract
Abstract The van der Waals (vdW) ferromagnet 1T-CrTe 2 is an emerging spintronics platform, notable for its high Curie temperature ( T C ) and intriguing transport properties. However, the fundamental interplay between the electron correlations and magnetism underlying its high T C still remains elusive. Here, using density functional theory plus dynamical mean-field theory (DFT+DMFT), we identify 1T-CrTe 2 as a self-doped double-exchange ferromagnet with pronounced Hund metallicity. This identification is grounded in the first detailed analysis of its many-body electronic structure, which reveals a dual electronic nature of Cr- d orbitals where itinerant e g electrons coexist with localized t 2 g moments. The interaction between these orbitals, mediated by Hund’s coupling, drives the double-exchange ferromagnetism, establishing 1T-CrTe 2 as a Hund metal reminiscent of orbital-selective Mott systems. In the monolayer limit, while this physical picture persists, structural deformation, rather than reduced dimensionality, notably reduces T C . Our findings offer a new perspective on the high- T C ferromagnetism in 1T-CrTe 2 , a mechanism potentially pivotal for other correlated two-dimensional vdW metallic magnets.
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OpenAlex topics: 2D Materials and Applications · Heusler alloys: electronic and magnetic properties · Iron-based superconductors research
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References (100+)
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