A unique co-existence of extremely large magnetoresistance (XMR) and topological characteristics in non-magnetic rare-earth monopnictides has stimulated intensive research on these materials. Yttrium monobismuthide (YBi) has been reported to exhibit XMR up to 105% but its topological properties still need clarification. Here we use the hybrid density functional theory to probe the structural, electronic, and topological properties of YBi in detail. We observe that YBi is topologically trivial semimetal at ambient pressure which is in accordance with reported experimental results. The topological phase transitions i.e. trivial to non-trivial are obtained with volumetric pressure of 6.5 GPa and 3% of epitaxial strain. These topological phase transitions are well within the structural phase transition of YBi (24.5 GPa). The topological non-trivial state is characterized by band inversions amongY-dband andBi-pband atΓ-andX-pointwhich is further verified with the help of surface band structure along (001) plane. The Z2topological invariants are calculated with the help of product of parities and evolution of Wannier charge centers. The occurrence of non-trivial phase in YBi with a relatively small epitaxial strain, which a thin film geometry can naturally have, make it an ideal candidate to probe inter-relationship between XMR and non-trivial topology.
Keywords: VASP; first-principles calculations; hybrid functional; rare earth monopnictides; topological phase transition.
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