Emergence of topological phase and non-trivial surface states in rare-earth semimetal GdSb with pressure

Abstract We study the evolution of band topology under external pressure in rare-earth gadolinium mono-antimonide (GdSb) using first-principles calculations. This material crystallizes in a rocksalt-type structure and shows a structural phase transition (SPT) to a CsCl-type structure at 26.1 GPa. The phonon dispersions are analyzed to ascertain the dynamical stability of this material. We use hybrid density functional theory with the inclusion of spin–orbit coupling to investigate the structural, electronic, and topological phase transitions (TPTs). At ambient pressure, GdSb shows a topologically trivial state which is in agreement with existing experimental reports. The first TPT is observed at 6 GPa of hydrostatic pressure (at the high symmetry X -point) which is verified with the help of single-band inversion and surface state analysis along the (001) plane. The non-zero value of the first Z 2 topological invariant and the presence of the Dirac cone also confirm the topological phase of this material. A further increase in pressure to 12 GPa results in two band inversions at Γ - as well as X - points , which corresponds to the trivial nature of GdSb. The same is also verified with (0; 000) values of Z 2 topological invariants and a pair of Dirac cones in surface states. It is noted that the crystal symmetries are preserved throughout the study and the TPT values are much lower than the SPT pressure, i.e. 26.1 GPa.