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The lattice with sx or sy mode distortions, which are Brillouin zone edge modes, is usually characterized as antiferroelasticity. The specific instability shown here can be originated from, for example, the softening of the central force potential between the nearest-neighbor atoms.
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The lattice with sx or sy mode distortions, which are Brillouin zone edge modes, is usually characterized as antiferroelasticity. The specific instability shown here can be originated from, for example, the softening of the central force potential between the nearest-neighbor atoms.
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In 3D, the long-range interaction due to strain ∼R-3.
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In 3D, the long-range interaction due to strain ∼R-3.
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We use relaxation type dynamics for OPs, sx for APB, and e3 for TB, as described by equations similar to Eq. (3) in Ref., e.g., dsxdt=-δ[EAPB, OP+EAPB,NOPmin]δsx. The initial OP values are chosen randomly, e.g., between -0.75sx0 and 0.75sx0. The scaled time step of the relaxation is chosen as Δt=5×10-4. Figures f3a f4a are the configurations at t=2000Δt, and Figs. f3b f4b at t=40000Δt.
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We use relaxation type dynamics for OPs, sx for APB, and e3 for TB, as described by equations similar to Eq. (3) in Ref., e.g., dsxdt=-δ[EAPB, OP+EAPB,NOPmin]δsx. The initial OP values are chosen randomly, e.g., between -0.75sx0 and 0.75sx0. The scaled time step of the relaxation is chosen as Δt=5×10-4. Figures f3a f4a are the configurations at t=2000Δt, and Figs. f3b f4b at t=40000Δt.
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Thermal vibration of atoms and long range Coulomb interaction neglected here would broaden local DOS features and reduce the amplitude of the charge density modulation, respectively.
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Thermal vibration of atoms and long range Coulomb interaction neglected here would broaden local DOS features and reduce the amplitude of the charge density modulation, respectively.
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