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Figure 6
Effect of temperature on the scattering from the defective half-Heusler systems, shown here for x = 1/5. The left column shows the 0KL plane, the middle column shows the cubic symmetry averaged HK0 plane and the right columns show the symmetry averaged HHL plane at simulated temperatures T/J1 = 0 (bottom row), T/J1 = 0.2 (middle row) and T/J1 = 0.25 (upper row). At increased temperatures the system loses its long-range order but retains short-range order. The simulated temperature T is not the physical temperature but the parameter in the Monte Carlo simulation which regulates how often positive-energy moves are accepted. The same high-temperature short-range order scattering is also obtained when the stoichiometry is different, as shown in the Supporting information.

Volume 7| Part 4| July 2020| Pages 673-680
ISSN: 2052-2525