Table 1 Energy minimization DFT results for the stable lattice structures for NiTe2.

From: Dimensional crossover and band topology evolution in ultrathin semimetallic NiTe2 films

Lattice structure

Energy (eV)

Without SOC

With SOC

1 T

−49.6165

−50.5413

2H

−48.2776

−49.1875

Pyrite

−49.1255

−50.0069

Marcasite

−49.1325

−50.0291

  1. Here, the DFT calculations are presented with and without spin-orbit coupling (SOC). The energy is normalized as 12 atoms (4 Ni + 8 Te) per unit cell.
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