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Fully spin-polarized hourglass charge-three Weyl points and sextuple-helicoid surface arcs in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>P</mml:mi><mml:msub><mml:mn>6</mml:mn><mml:mn>3</mml:mn></mml:msub><mml:mn>22</mml:mn></mml:mrow></mml:math>-type <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>BaNiIO</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:math>

Jianhua WangSchool of Material Science and Engineering, Tiangong University, Tianjin 300387, ChinaHongkuan YuanSchool of Physical Science and Technology, Southwest University, Chongqing 400715, ChinaWenhong WangSchool of Material Science and Engineering, Tiangong University, Tianjin 300387, ChinaGuangqian DingSchool of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, ChinaXiao-Ping LiSchool of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, ChinaXiaotian WangInstitute for Superconducting and Electronic Materials (ISEM), University of Wollongong, Wollongong, New South Wales 2500, Australia
2023lv
ABI

Аннотация

Magnetic topological materials exhibiting unique topological quantum physics due to the combination of spintronics and topology have aroused the interest of researchers. We propose $P{6}_{3}22$-type ${\mathrm{BaNiIO}}_{6}$---a dynamically stable material with two fully spin-polarized hourglass charge-three (C-3) Weyl points (WPs) and six fully spin-polarized charge-one (C-1) WPs around the Fermi level---with the help of first-principles calculations and symmetry analysis. C-3 WPs have been theoretically proposed for more than a decade. However, they have only been reported in nonmagnetic phonon systems rather than in magnetic electronic systems. $P{6}_{3}22$-type ${\mathrm{BaNiIO}}_{6}$ shows 100% spin polarization and belongs to the group of half-metals due to the metallic states and the semiconducting states for the bands in spin-up and spin-down directions, respectively. The half-metallic state and the spin-polarized C-3 and C-1 WPs are robust to uniform strains (from $\ensuremath{-}5$ to 5%) and on-site Hubbard-Coulomb interactions (from 0 to 6 eV). Furthermore, unique surface arcs connected the projections of two spin-polarized C-3 WPs and six spin-polarized C-1 WPs, leading to fully spin-polarized sextuple-helicoid surface arcs on the (001) surface of $P{6}_{3}22$-type ${\mathrm{BaNiIO}}_{6}$. Undoubtedly, $P{6}_{3}22$-type ${\mathrm{BaNiIO}}_{6}$, with fully spin-polarized C-3 and C-1 WPs and fully spin-polarized sextuple-helicoid surface arcs, is a promising candidate for applications in spintronic and topological physics.

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