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(Color online) Total energy as a function of the relaxation of the cubic lattice constant a. For the minimum determination more points were calculated, which are not shown here. The inset shows the band structures of LaPtBi. The lattice constants are taken from the optimized values, i.e., at the total energy of the relaxed cubic configuration with a eq = 6.90 Å.
(Color online) (a) Total energy as a function of the tetragonal lattice constant c, indicated for the different distortion parameters λ (λ = a/a eq). (b) Total energy for relaxed (opened circles) and constant (filled circles) unit cell volume calculations. (c) Relaxed unit cell volume as a function of the distortion parameter λ.
(Color online) Band structures of LaPtBi in different λ-values with relaxed c; the inset in (a) shows the energy gap induced by tetragonal distortion and ΔE indicates the opened band strength.
(Color online) (a) The opened band strength ΔE and (b) topological band inversion strength as a function of the distortion parameter λ. Here, the inversion strength is defined as the energy difference between the valence band maximum and the s-orbital originated Γ6 at the Γ point.
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