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Very recently the topological Weyl semimetal (WSM) state was predicted in thenoncentrosymmetric compounds TaAs, TaP, NbAs, and NbP and soon led tophotoemission and transport experiments to verify the presumed topologicalproperties such as Fermi arcs (unclosed Fermi surfaces) and the chiral anomaly.In this work, we have performed fully \textit{ab initio} calculations of thesurface band structures of these four WSM materials and revealed the Fermi arcswith spin-momentum-locked spin texture. On the (001) polar surface, the shapeof the Fermi surface depends sensitively on the surface terminations (cationsor anions), although they exhibit the same topology with arcs. The anion (P orAs) terminated surfaces are found to fit recent photoemission measurementswell. Such surface potential dependence indicates that the shape of the Fermisurface can be manipulated by depositing guest species (such as K atoms), as wedemonstrate. On the polar surface of a WSM without inversion symmetry,Rashba-type spin polarization naturally exists in the surface states and leadsto strong spin texture. By tracing the spin polarization of the Fermi surface,we can also distinguish Fermi arcs from trivial Fermi circles. The fourcompounds NbP, NbAs, TaP, and TaAs present an increasing amplitude ofspin-orbit coupling (SOC) in the band structure. By comparing their surfacestates, we reveal the evolution of topological Fermi arcs from thespin-degenerate Fermi circle to spin-split arcs when the SOC increases fromzero to a finite value. Our work will help us understand the complicatedsurface states of WSMs and allow us to manipulate them, especially for futurespin-revolved photoemission and transport experiments.

Topological surface states and Fermi arcs of the noncentrosymmetric Weyl semimetals TaAs, TaP, NbAs, and NbP