Tunable double-Weyl Fermion semimetal state in the SrSi${}_2$ materials class

Abstract

We discuss first-principles topological electronic structure of noncentrosymmetric SrSi${}_2$ materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi${}_2$ is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr${}_{1-x}$Ca${}_x$Si${}_2$ and Sr${}_{1-x}$Ba${}_x$Si${}_2$ alloys is identified. Ca doping in SrSi${}_2$ 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 SrSi${}_2$ materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals.

arXiv comment21 pages (Text file including 5 figures), Accepted in Nature Scientific Reports

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