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Abstract
We discuss first-principles topological electronic structure of noncentrosymmetric SrSi2 materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi2 is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr1-x Ca x Si2 and Sr1-x Ba x Si2 alloys is identified. Ca doping in SrSi2 is shown to yield a double-Weyl semimetal with a large Fermi arc length, while Ba doping leads to a transition from the topological semimetal to a gapped insulator state. Our study indicates that SrSi2 materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals. © 2018 The Author(s).
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Source Title
Scientific Reports
Publisher
Nature Publishing Group
Series/Report No.
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Date
2018
DOI
10.1038/s41598-018-28644-y
Type
Article