Fig. 4: DFT band structure calculations for the adiabatic topological phase switching induced by the A1g Raman phonon mode in ZrTe5. | Communications Physics

Fig. 4: DFT band structure calculations for the adiabatic topological phase switching induced by the A1g Raman phonon mode in ZrTe5.

From: Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride

Fig. 4

a–d Band structure along k-path Z − Γ − Y with distortion parameter λ = −3.0, −2.2, 0.0, and 3.0, respectively. The red color encodes projection weight of 5p-orbitals of Ted to the wavefunctions. We define Z = (0, 0, 0.5) and Y = ( − 0.5, 0.5, 0) in the reciprocal space with basis vectors (b1, b2, b3). e Band gap at the zone center, EG(Γ), as a function of distortion parameter λ. Here λ = 1 represented 0.033 Å displacement for Zr, 0.035 Å for Ted, 0.032 Å for Tea, and 0.017 Å for Tez25. Red circles indicate the λ values for a–d. The strong topological insulator (STI) region is highlighted in blue and weak topological insulator (WTI) region in white, with boundary line indicating the Dirac point position. f The A1g phonon mode in the conventional cell of ZrTe5. Green spheres represent Zr atoms, orange spheres for apical Te atoms (Tea), silver spheres for zigzag Te atoms (Tez), and purple spheres for dimerized Te atoms (Ted). The arrows indicate the atomic displacement vectors of the A1g mode.

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