Fig. 2: Lattice and orbital structures of WTe2. | npj Computational Materials

Fig. 2: Lattice and orbital structures of WTe2.

From: ‘Interaction annealing’ to determine effective quantized valence and orbital structure: an illustration with ferro-orbital order in WTe2

Fig. 2

a Top view of the Td lattice structure of WTe2, represented via distortion (black arrows) of the higher symmetry 1T lattice structure, together with the local coordinate axis of W orbitals. b Color scheme for labeling the phase factor of orbitals. c Symmetry related (degenerate) \(e^{{\prime} }_{g}\) orbitals of W69, and their superposition, \(\left\vert e^{{\prime\prime} }_{g1}\right\rangle =\frac{1}{\sqrt{2}}(\left\vert e^{{\prime} }_{g1}\right\rangle +\left\vert e^{{\prime} }_{g2}\right\rangle )\) and \(\left\vert e^{{\prime\prime} }_{g2}\right\rangle =\frac{1}{\sqrt{2}}(\left\vert e^{{\prime} }_{g1}\right\rangle -\left\vert e^{{\prime} }_{g2}\right\rangle )\) emerged in orbital polarized states that spontaneously break the symmetry. d The stable local electronic structures found using LDA+U, including low-spin (LS), orbital-polarized (OP), and high-spin (HS) configurations of W ions.

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