Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class

Scientific Reports
Bahadur SinghArun Bansil

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-xCaxSi2 and Sr1-xBaxSi2 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.

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Citations

Jul 16, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Orlando J SilveiraHelio Chacham

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Software Mentioned

Wanniertools
VASP ( Vienna Ab Initio Simulation Package )
VASP2WANNIER90

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