Fig. 5 Classical MD simulations.

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Presentation transcript:

Fig. 5 Classical MD simulations. Classical MD simulations. (A) Snapshots extracted from the classical MD simulations at (a) 100 K and (b) 300 K. Panels (c), (d), and (e) show the configurations of the samples used in the first-principles electronic structure calculations of the MA-ordered and MA-disordered orthorhombic and the tetragonal systems, respectively. Periodic boundary conditions are applied to improve the visualization. (B) Eg as a function of the pseudocubic lattice parameter, a = (V, volume per stoichiometric unit) for the MA-ordered (black symbols) and MA-disordered (red symbols) orthorhombic systems and the tetragonal system (blue symbols). Eg of the orthorhombic systems is computed starting from the computational equilibrium lattice. Subsequently, the lattice is isotropically expanded over a range of ~0.2 Å. The Eg of the tetragonal phase is computed over the same range as a. Open and filled symbols are introduced to improve readability, highlighting the change in the Eg across the phase transition. For the orthorhombic systems, filled symbols refer to a lattice parameter over a range of ~0.05 Å, consistent with the literature (29). Filled symbols for the tetragonal system are used in the complementary range. M. Ibrahim Dar et al. Sci Adv 2016;2:e1601156 Copyright © 2016, The Authors