Evidencing the existence of exciting half-metallicity in two-dimensional TiCl3 and VCl3 sheets

Scientific Reports
Yungang ZhouFei Gao

Abstract

Half-metallicity combined with wide half-metallic gap, unique ferromagnetic character and high Curie temperature has become a key driving force to develop next-generation spintronic devices. In previous studies, such half-metallicity always occurred under certain manipulation. Here, we, via examining a series of two-dimensional transition-metal trichlorides, evidenced that TiCl3 and VCl3 sheets could display exciting half-metallicity without involving any external modification. Calculated half-metallic band-gaps for TiCl3 and VCl3 sheets are about 0.60 and 1.10 eV, respectively. Magnetic coupled calculation shows that both sheets favor the ferromagnetic order with a substantial collective character. Estimated Curie temperatures can be up to 376 and 425 K for TiCl3 and VCl3 sheets, respectively. All of these results successfully disclose two new promising two-dimensional half-metallic materials toward the application of next-generation paper-like spintronic devices.

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Jul 1, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Indrani Choudhuri, Biswarup Pathak
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Methods Mentioned

BETA
AFM

Software Mentioned

Vienna ab initio simulation package ( VASP )

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