Density functional theory (DFT) calculations All calculations were carried out with spin-polarized density functional theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP) 6.1.038with the Perdew-Burke-Ernzerhof (PBE)39generalized gradient approximation (GGA). The cutoff energy ...
Methods The structural property calculation of LuX (X = N, P, As, Sb, and Bi) have been performed within the frame- work of density functional theory using Vienna ab initio simulation package (VASP)41,42. We used spin-polarized formalism in the Perdew, Burke, and Ernzerhof (PBE...