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Based on first-principles calculations, we reported that external pressurecan induce topological phase transition in alkaline-earth hexaborides, XB6(X=Ca, Sr, Ba). It was revealed that XB6 is transformed from trivialsemiconductors to topological node-line semimetals under moderate pressureswhen spin-orbit coupling (SOC) is ignored. The band inversion between B px (pz)and py orbitals at X point is responsible for the formation of node-linesemimetals. Three node-line rings around X point are protected by thecombination of the time-reversal and spatial inversion symmetries, and thedrumhead surface bands are obtained in the interiors of the projected node-linerings. When SOC is included, tiny gaps (< 4.8 meV) open at the crossing lines,and the XB6 becomes strong topological insulators with Z2 indices (1;111). Asthe SOC-induced gap opening is negligible, our findings thus suggest ideal realsystems for experimental exploration of the fundamental physics of topologicalnode-line semimetals.

Pressure-induced Topological Node-Line Semimetals in Alkaline-Earth Hexaborides XB6 (X=Ca, Sr, Ba)